(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C151H170N36O15S — CID 159665191

IUPAC(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILES[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C(C)C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C(C)C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OCC)c4)c3c2)C1
InChIInChI=1S/C39H45N9O4.C39H45N9O3S.C37H41N9O4.C36H39N9O4/c1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,51-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)52-26(3)4;1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,52-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)51-26(3)4;1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-4-49-31-19-27(11-15-37-31)33-29-20-28(9-10-30(29)40-41-33)39-35(47)36(48-3)14-18-44(22-36)21-32(46)45-16-12-25(13-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34/h2*6-14,20-21,24-26H,15-19,22-23H2,1-5H3,(H,42,50)(H,43,44);5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-12,15,19-20,23H,4,13-14,16-18,21-22H2,1-3H3,(H,39,47)(H,40,41)/t2*39-;37-;36-/m0000/s1/i2*22D2;2*21D2
InChIKeyMTHWBYUQYRHVJZ-AVYMQHGMSA-N
MW2769.37 g/mol
LogP20.63
Rot. Bonds42

About (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 159665191) has the molecular formula C151H170N36O15S and a molecular weight of 2769.37 g/mol. Its IUPAC name is (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID159665191
Molecular FormulaC151H170N36O15S
Molecular Weight2769.37 g/mol
Exact Mass2767.39
IUPAC Name(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILES[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C(C)C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C(C)C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OCC)c4)c3c2)C1
InChIInChI=1S/C39H45N9O4.C39H45N9O3S.C37H41N9O4.C36H39N9O4/c1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,51-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)52-26(3)4;1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,52-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)51-26(3)4;1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-4-49-31-19-27(11-15-37-31)33-29-20-28(9-10-30(29)40-41-33)39-35(47)36(48-3)14-18-44(22-36)21-32(46)45-16-12-25(13-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34/h2*6-14,20-21,24-26H,15-19,22-23H2,1-5H3,(H,42,50)(H,43,44);5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-12,15,19-20,23H,4,13-14,16-18,21-22H2,1-3H3,(H,39,47)(H,40,41)/t2*39-;37-;36-/m0000/s1/i2*22D2;2*21D2
InChIKeyMTHWBYUQYRHVJZ-AVYMQHGMSA-N
XLogP20.63
TPSA564.33 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds42
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002769.37
LogP ≤ 520.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

Mk-8353
CID 58282870
(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide
CID 58282827
(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 58282833
(3S)-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145964021
(3R)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145965114
(3S)-3-methylsulfonyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145969845
(3S)-N-[3-(2-methoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanyl-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 145975686
US10493060, Example 10
CID 122588836
(3S)-3-methylsulfanyl-1-[2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(6-propan-2-yloxy-2,4-ditritio-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 145975572
1-[2-[4-[3-fluoro-4-[1-(2-hydroxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 44200795
1-[2-[4-[3-fluoro-4-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 44200910
(3S)-1-[2-[4-(3-fluoro-4-pyrimidin-2-ylphenyl)piperazin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(4-propan-2-yloxyphenyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 57685848

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 159665191) is (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is [2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C(C)C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C(C)C)n3)cc2)CC1)N1CC[C@@](SC)(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)C1.[2H]C([2H])(C(=O)N1CC=C(c2ccc(-c3ncn(C)n3)cc2)CC1)N1CC[C@@](OC)(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OCC)c4)c3c2)C1.
What is the InChIKey of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is MTHWBYUQYRHVJZ-AVYMQHGMSA-N. The full InChI is InChI=1S/C39H45N9O4.C39H45N9O3S.C37H41N9O4.C36H39N9O4/c1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,51-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)52-26(3)4;1-25(2)48-24-41-37(45-48)29-8-6-27(7-9-29)28-14-17-47(18-15-28)35(49)22-46-19-16-39(23-46,52-5)38(50)42-31-11-12-33-32(20-31)36(44-43-33)30-10-13-34(40-21-30)51-26(3)4;1-24(2)50-32-19-28(11-15-38-32)34-30-20-29(9-10-31(30)41-42-34)40-36(48)37(49-4)14-18-45(22-37)21-33(47)46-16-12-26(13-17-46)25-5-7-27(8-6-25)35-39-23-44(3)43-35;1-4-49-31-19-27(11-15-37-31)33-29-20-28(9-10-30(29)40-41-33)39-35(47)36(48-3)14-18-44(22-36)21-32(46)45-16-12-25(13-17-45)24-5-7-26(8-6-24)34-38-23-43(2)42-34/h2*6-14,20-21,24-26H,15-19,22-23H2,1-5H3,(H,42,50)(H,43,44);5-12,15,19-20,23-24H,13-14,16-18,21-22H2,1-4H3,(H,40,48)(H,41,42);5-12,15,19-20,23H,4,13-14,16-18,21-22H2,1-3H3,(H,39,47)(H,40,41)/t2*39-;37-;36-/m0000/s1/i2*22D2;2*21D2.
What are the key properties of (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 2769.37 g/mol, XLogP of 20.63, 42 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-N-[3-(2-ethoxy-4-pyridinyl)-1H-indazol-5-yl]-3-methoxypyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-[4-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methoxy-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide;(3S)-1-[1,1-dideuterio-2-oxo-2-[4-[4-(1-propan-2-yl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-methylsulfanyl-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 159665191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).