(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C55H54Cl2F6N10O8 — CID 158623633

About (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 158623633) has the molecular formula C55H54Cl2F6N10O8 and a molecular weight of 1167.99 g/mol. Its IUPAC name is (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 158623633
• Molecular Formula: C55H54Cl2F6N10O8
• Molecular Weight: 1167.99 g/mol
• Exact Mass: 1166.34
• IUPAC Name: (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: CC1(C)OC[C@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CCC[C@H]3C4)ccn2)O1.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2
• InChI: InChI=1S/C29H29ClF3N5O4.C26H25ClF3N5O4/c1-28(2)41-16-21(42-28)15-40-24-12-19(8-9-34-24)35-27(39)38-20-7-4-10-37(14-20)23-13-22(30)25(36-26(23)38)17-5-3-6-18(11-17)29(31,32)33;27-20-11-21-24(33-23(20)15-3-1-4-16(9-15)26(28,29)30)35(18-5-2-8-34(21)12-18)25(38)32-17-6-7-31-22(10-17)39-14-19(37)13-36/h3,5-6,8-9,11-13,20-21H,4,7,10,14-16H2,1-2H3,(H,34,35,39);1,3-4,6-7,9-11,18-19,36-37H,2,5,8,12-14H2,(H,31,32,38)/t20-,21-;18-,19+/m00/s1
• InChIKey: HYHQYKRHNZHBAS-DPRXIKRYSA-N
• XLogP: 10.94
• TPSA: 200.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1167.99
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 158623633) is (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is CC1(C)OC[C@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CCC[C@H]3C4)ccn2)O1.O=C(Nc1ccnc(OC[C@H](O)CO)c1)N1c2nc(-c3cccc(C(F)(F)F)c3)c(Cl)cc2N2CCC[C@H]1C2.

What is the InChIKey of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is HYHQYKRHNZHBAS-DPRXIKRYSA-N. The full InChI is InChI=1S/C29H29ClF3N5O4.C26H25ClF3N5O4/c1-28(2)41-16-21(42-28)15-40-24-12-19(8-9-34-24)35-27(39)38-20-7-4-10-37(14-20)23-13-22(30)25(36-26(23)38)17-5-3-6-18(11-17)29(31,32)33;27-20-11-21-24(33-23(20)15-3-1-4-16(9-15)26(28,29)30)35(18-5-2-8-34(21)12-18)25(38)32-17-6-7-31-22(10-17)39-14-19(37)13-36/h3,5-6,8-9,11-13,20-21H,4,7,10,14-16H2,1-2H3,(H,34,35,39);1,3-4,6-7,9-11,18-19,36-37H,2,5,8,12-14H2,(H,31,32,38)/t20-,21-;18-,19+/m00/s1.

What are the key properties of (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 1167.99 g/mol, XLogP of 10.94, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[2-[(2R)-2,3-dihydroxypropoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-N-[2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-4-pyridinyl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 158623633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).