(9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane

C55H64Cl2F6N10O7S4 — CID 158203180

About (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane

(9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane (PubChem CID 158203180) has the molecular formula C55H64Cl2F6N10O7S4 and a molecular weight of 1290.34 g/mol. Its IUPAC name is (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane
• PubChem CID: 158203180
• Molecular Formula: C55H64Cl2F6N10O7S4
• Molecular Weight: 1290.34 g/mol
• Exact Mass: 1288.31
• IUPAC Name: (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane
• SMILES: CC1(C)OC[C@H](COc2ccc(N)nc2)O1.CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)nc2)O1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.S.S.S.S
• InChI: InChI=1S/C28H27ClF3N5O4.C16H13ClF3N3.C11H16N2O3.4H2S/c1-27(2)40-15-20(41-27)14-39-19-6-7-23(33-12-19)34-26(38)37-18-8-9-36(13-18)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)6-14-8-3-4-10(12)13-5-8;;;;/h3-7,10-12,18,20H,8-9,13-15H2,1-2H3,(H,33,34,38);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,9H,6-7H2,1-2H3,(H2,12,13);4*1H2/t18-,20-;11-;9-;;;;/m000..../s1
• InChIKey: GBELJQCGEAGJII-QOMAVEAJSA-N
• XLogP: 12.05
• TPSA: 183.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1290.34
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane?

The IUPAC name of (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane (CID 158203180) is (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane.

What is the SMILES notation for (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane?

The canonical SMILES for (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane is CC1(C)OC[C@H](COc2ccc(N)nc2)O1.CC1(C)OC[C@H](COc2ccc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)nc2)O1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.S.S.S.S.

What is the InChIKey of (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane?

The InChIKey is GBELJQCGEAGJII-QOMAVEAJSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4.C16H13ClF3N3.C11H16N2O3.4H2S/c1-27(2)40-15-20(41-27)14-39-19-6-7-23(33-12-19)34-26(38)37-18-8-9-36(13-18)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)6-14-8-3-4-10(12)13-5-8;;;;/h3-7,10-12,18,20H,8-9,13-15H2,1-2H3,(H,33,34,38);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,9H,6-7H2,1-2H3,(H2,12,13);4*1H2/t18-,20-;11-;9-;;;;/m000..../s1.

What are the key properties of (9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane?

(9S)-4-chloro-N-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane has a molecular weight of 1290.34 g/mol, XLogP of 12.05, 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-[5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-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;5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-2-amine;sulfane is sourced from PubChem (CID 158203180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).