tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

C66H72N10O8 — CID 158465968

IUPACtert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCNC1.CO[C@@]1(C(=O)Nc2ccc3c(c2)c(-c2ccnc(OC(C)C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C45H47N5O5.C21H25N5O3/c1-31(2)54-39-28-32(24-26-46-39)40-37-29-36(47-41(51)44(53-6)25-27-49(30-44)42(52)55-43(3,4)5)22-23-38(37)50(48-40)45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35;1-13(2)29-18-10-14(6-8-23-18)19-16-11-15(4-5-17(16)25-26-19)24-20(27)21(28-3)7-9-22-12-21/h7-24,26,28-29,31H,25,27,30H2,1-6H3,(H,47,51);4-6,8,10-11,13,22H,7,9,12H2,1-3H3,(H,24,27)(H,25,26)/t44-;21-/m00/s1
InChIKeyHFTFRJIXSHQRMY-XPZYGPNNSA-N
MW1133.36 g/mol
LogP11.42
Rot. Bonds16

About tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide

tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 158465968) has the molecular formula C66H72N10O8 and a molecular weight of 1133.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID158465968
Molecular FormulaC66H72N10O8
Molecular Weight1133.36 g/mol
Exact Mass1132.55
IUPAC Nametert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
SMILESCO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCNC1.CO[C@@]1(C(=O)Nc2ccc3c(c2)c(-c2ccnc(OC(C)C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C45H47N5O5.C21H25N5O3/c1-31(2)54-39-28-32(24-26-46-39)40-37-29-36(47-41(51)44(53-6)25-27-49(30-44)42(52)55-43(3,4)5)22-23-38(37)50(48-40)45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35;1-13(2)29-18-10-14(6-8-23-18)19-16-11-15(4-5-17(16)25-26-19)24-20(27)21(28-3)7-9-22-12-21/h7-24,26,28-29,31H,25,27,30H2,1-6H3,(H,47,51);4-6,8,10-11,13,22H,7,9,12H2,1-3H3,(H,24,27)(H,25,26)/t44-;21-/m00/s1
InChIKeyHFTFRJIXSHQRMY-XPZYGPNNSA-N
XLogP11.42
TPSA208.97 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.36
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

tert-butyl 3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 67346282
tert-butyl 3-[[3-(2-cyclopropyl-4-pyridinyl)-1-tritylindazol-6-yl]carbamoyl]-3-methoxypyrrolidine-1-carboxylate
CID 67419440
N-[3-(2-cyclopropyl-4-pyridinyl)-1H-indazol-5-yl]-3-(methoxymethyl)pyrrolidine-3-carboxamide
CID 86630178
(3S)-3-methoxy-1-[2-oxo-2-[4-[4-(1-propyl-1,2,4-triazol-3-yl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-N-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide
CID 58371912
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 58946448
(3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-methoxy-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
CID 25155716
tert-butyl 4-[(3-tert-butylphenyl)carbamoyl]-4-methylpiperidine-1-carboxylate
CID 86635224
(3S)-1-chloro-N-[3-(6-methoxy-3-pyridinyl)-1H-indazol-5-yl]-3-methylsulfanylpyrrolidine-3-carboxamide
CID 118422235
methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone
CID 158984384
methane;1-[(3S)-3-methoxy-1-[2-[4-[5-(1-methyl-1,2,4-triazol-3-yl)-1,3-thiazol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone;1-[(3S)-3-methoxypyrrolidin-3-yl]-2-[3-(6-propan-2-yloxy-3-pyridinyl)-1H-indazol-5-yl]ethanone
CID 159090166
tert-butyl (3R)-3-[[5-[2-chloro-5-(oxidoamino)phenyl]-1-tritylindazol-3-yl]carbamoyl]piperidine-1-carboxylate
CID 169208602
4-[(3-phenyl-1H-indazol-5-yl)carbamoyl]benzoic acid
CID 22479735

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide (CID 158465968) is tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is CO[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccnc(OC(C)C)c4)c3c2)CCNC1.CO[C@@]1(C(=O)Nc2ccc3c(c2)c(-c2ccnc(OC(C)C)c2)nn3C(c2ccccc2)(c2ccccc2)c2ccccc2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is HFTFRJIXSHQRMY-XPZYGPNNSA-N. The full InChI is InChI=1S/C45H47N5O5.C21H25N5O3/c1-31(2)54-39-28-32(24-26-46-39)40-37-29-36(47-41(51)44(53-6)25-27-49(30-44)42(52)55-43(3,4)5)22-23-38(37)50(48-40)45(33-16-10-7-11-17-33,34-18-12-8-13-19-34)35-20-14-9-15-21-35;1-13(2)29-18-10-14(6-8-23-18)19-16-11-15(4-5-17(16)25-26-19)24-20(27)21(28-3)7-9-22-12-21/h7-24,26,28-29,31H,25,27,30H2,1-6H3,(H,47,51);4-6,8,10-11,13,22H,7,9,12H2,1-3H3,(H,24,27)(H,25,26)/t44-;21-/m00/s1.
What are the key properties of tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide?
tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 1133.36 g/mol, XLogP of 11.42, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-methoxy-3-[[3-(2-propan-2-yloxy-4-pyridinyl)-1-tritylindazol-5-yl]carbamoyl]pyrrolidine-1-carboxylate;(3S)-3-methoxy-N-[3-(2-propan-2-yloxy-4-pyridinyl)-1H-indazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 158465968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).