(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane

C55H58Cl2F6N10O7S — CID 158286406

About (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane

(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane (PubChem CID 158286406) has the molecular formula C55H58Cl2F6N10O7S and a molecular weight of 1188.09 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane
• PubChem CID: 158286406
• Molecular Formula: C55H58Cl2F6N10O7S
• Molecular Weight: 1188.09 g/mol
• Exact Mass: 1186.35
• IUPAC Name: (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane
• SMILES: CC1(C)OC[C@H](COc2ccc(N)cn2)O1.CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)cn2)O1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.S
• InChI: InChI=1S/C28H27ClF3N5O4.C16H13ClF3N3.C11H16N2O3.H2S/c1-27(2)40-15-20(41-27)14-39-23-7-6-18(12-33-23)34-26(38)37-19-8-9-36(13-19)22-11-21(29)24(35-25(22)37)16-4-3-5-17(10-16)28(30,31)32;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;1-11(2)15-7-9(16-11)6-14-10-4-3-8(12)5-13-10;/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H,34,38);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,9H,6-7,12H2,1-2H3;1H2/t19-,20-;11-;9-;/m000./s1
• InChIKey: GKVHVYQTBLGCEE-UNRQIWTLSA-N
• XLogP: 11.71
• TPSA: 183.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.09
LogP ≤ 5	11.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane?

The IUPAC name of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane (CID 158286406) is (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane.

What is the SMILES notation for (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane?

The canonical SMILES for (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane is CC1(C)OC[C@H](COc2ccc(N)cn2)O1.CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)cn2)O1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.S.

What is the InChIKey of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane?

The InChIKey is GKVHVYQTBLGCEE-UNRQIWTLSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4.C16H13ClF3N3.C11H16N2O3.H2S/c1-27(2)40-15-20(41-27)14-39-23-7-6-18(12-33-23)34-26(38)37-19-8-9-36(13-19)22-11-21(29)24(35-25(22)37)16-4-3-5-17(10-16)28(30,31)32;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;1-11(2)15-7-9(16-11)6-14-10-4-3-8(12)5-13-10;/h3-7,10-12,19-20H,8-9,13-15H2,1-2H3,(H,34,38);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,9H,6-7,12H2,1-2H3;1H2/t19-,20-;11-;9-;/m000./s1.

What are the key properties of (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane?

(9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane has a molecular weight of 1188.09 g/mol, XLogP of 11.71, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-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-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene;6-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine;sulfane is sourced from PubChem (CID 158286406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).