(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

C98H95Cl4F6N25O14 — CID 159374602

IUPAC(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC3CCOCC3)n2)ccn1.Cc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(O[C@@H]3CCOC3)n2)ccn1.O=C(Nc1cc(OC[C@H](O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C25H23ClF3N5O4.C25H26ClN7O3.C24H22ClF3N6O4.C24H24ClN7O3/c26-20-8-21-23(32-22(20)14-2-1-3-15(6-14)25(27,28)29)34(17-4-5-33(21)11-17)24(37)31-16-7-19(10-30-9-16)38-13-18(36)12-35;1-15-12-16(2-7-27-15)22-19(26)13-20-23(31-22)33(17-4-9-32(20)14-17)25(34)30-21-3-8-28-24(29-21)36-18-5-10-35-11-6-18;25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)9-15)23(37)31-19-8-20(30-12-29-19)38-11-16(36)10-35;1-14-10-15(2-6-26-14)21-18(25)11-19-22(30-21)32(16-4-8-31(19)12-16)24(33)29-20-3-7-27-23(28-20)35-17-5-9-34-13-17/h1-3,6-10,17-18,35-36H,4-5,11-13H2,(H,31,37);2-3,7-8,12-13,17-18H,4-6,9-11,14H2,1H3,(H,28,29,30,34);1-3,6-8,12,15-16,35-36H,4-5,9-11H2,(H,29,30,31,37);2-3,6-7,10-11,16-17H,4-5,8-9,12-13H2,1H3,(H,27,28,29,33)/t17-,18+;17-;15-,16+;16-,17+/m0000/s1
InChIKeyLKDOINRHZMNTCO-GNKRUYIQSA-N
MW2102.80 g/mol
LogP15.53
Rot. Bonds20

About (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (PubChem CID 159374602) has the molecular formula C98H95Cl4F6N25O14 and a molecular weight of 2102.80 g/mol. Its IUPAC name is (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.

Molecular Properties

Compound Name(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
PubChem CID159374602
Molecular FormulaC98H95Cl4F6N25O14
Molecular Weight2102.80 g/mol
Exact Mass2099.61
IUPAC Name(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
SMILESCc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC3CCOCC3)n2)ccn1.Cc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(O[C@@H]3CCOC3)n2)ccn1.O=C(Nc1cc(OC[C@H](O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2
InChIInChI=1S/C25H23ClF3N5O4.C25H26ClN7O3.C24H22ClF3N6O4.C24H24ClN7O3/c26-20-8-21-23(32-22(20)14-2-1-3-15(6-14)25(27,28)29)34(17-4-5-33(21)11-17)24(37)31-16-7-19(10-30-9-16)38-13-18(36)12-35;1-15-12-16(2-7-27-15)22-19(26)13-20-23(31-22)33(17-4-9-32(20)14-17)25(34)30-21-3-8-28-24(29-21)36-18-5-10-35-11-6-18;25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)9-15)23(37)31-19-8-20(30-12-29-19)38-11-16(36)10-35;1-14-10-15(2-6-26-14)21-18(25)11-19-22(30-21)32(16-4-8-31(19)12-16)24(33)29-20-3-7-27-23(28-20)35-17-5-9-34-13-17/h1-3,6-10,17-18,35-36H,4-5,11-13H2,(H,31,37);2-3,7-8,12-13,17-18H,4-6,9-11,14H2,1H3,(H,28,29,30,34);1-3,6-8,12,15-16,35-36H,4-5,9-11H2,(H,29,30,31,37);2-3,6-7,10-11,16-17H,4-5,8-9,12-13H2,1H3,(H,27,28,29,33)/t17-,18+;17-;15-,16+;16-,17+/m0000/s1
InChIKeyLKDOINRHZMNTCO-GNKRUYIQSA-N
XLogP15.53
TPSA446.19 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.80
LogP ≤ 515.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Analyze (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 121350606
(9S)-4-chloro-N-[5-(2,3-dihydroxypropoxy)-2-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132209635
(9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]pyridin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132209712
(9S)-4-chloro-N-[5-(2,3-dihydroxypropoxy)-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132209713
(9S)-4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132209760
(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]pyridin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132209814
4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]pyridin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132224327
4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132224603
(9S)-4-chloro-11-[[(4R)-4-[[5-[[(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carbonyl]amino]-2-pyridinyl]oxymethyl]-2-methyl-1,3-dioxolan-2-yl]methyl]-N-[6-[(2S)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 132224778
4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]pyridin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 145083732
4-chloro-N-[5-[(2S)-2,3-dihydroxypropoxy]pyridin-3-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide
CID 145083738
(9S)-4-chloro-N-[2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-4-amine
CID 157100670

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The IUPAC name of (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide (CID 159374602) is (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide.
What is the SMILES notation for (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The canonical SMILES for (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is Cc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(OC3CCOCC3)n2)ccn1.Cc1cc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3C(=O)Nc2ccnc(O[C@@H]3CCOC3)n2)ccn1.O=C(Nc1cc(OC[C@H](O)CO)ncn1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.O=C(Nc1cncc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CC[C@H]1C2.
What is the InChIKey of (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
The InChIKey is LKDOINRHZMNTCO-GNKRUYIQSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4.C25H26ClN7O3.C24H22ClF3N6O4.C24H24ClN7O3/c26-20-8-21-23(32-22(20)14-2-1-3-15(6-14)25(27,28)29)34(17-4-5-33(21)11-17)24(37)31-16-7-19(10-30-9-16)38-13-18(36)12-35;1-15-12-16(2-7-27-15)22-19(26)13-20-23(31-22)33(17-4-9-32(20)14-17)25(34)30-21-3-8-28-24(29-21)36-18-5-10-35-11-6-18;25-17-7-18-22(32-21(17)13-2-1-3-14(6-13)24(26,27)28)34(15-4-5-33(18)9-15)23(37)31-19-8-20(30-12-29-19)38-11-16(36)10-35;1-14-10-15(2-6-26-14)21-18(25)11-19-22(30-21)32(16-4-8-31(19)12-16)24(33)29-20-3-7-27-23(28-20)35-17-5-9-34-13-17/h1-3,6-10,17-18,35-36H,4-5,11-13H2,(H,31,37);2-3,7-8,12-13,17-18H,4-6,9-11,14H2,1H3,(H,28,29,30,34);1-3,6-8,12,15-16,35-36H,4-5,9-11H2,(H,29,30,31,37);2-3,6-7,10-11,16-17H,4-5,8-9,12-13H2,1H3,(H,27,28,29,33)/t17-,18+;17-;15-,16+;16-,17+/m0000/s1.
What are the key properties of (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide?
(9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide has a molecular weight of 2102.80 g/mol, XLogP of 15.53, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-4-chloro-N-[5-[(2R)-2,3-dihydroxypropoxy]-3-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[6-[(2R)-2,3-dihydroxypropoxy]pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-(oxan-4-yloxy)pyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-(2-methyl-4-pyridinyl)-N-[2-[(3R)-oxolan-3-yl]oxypyrimidin-4-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 159374602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).