(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

C55H56Cl2F6N10O7 — CID 157100670

About (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

(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 (PubChem CID 157100670) has the molecular formula C55H56Cl2F6N10O7 and a molecular weight of 1154.01 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 157100670
• Molecular Formula: C55H56Cl2F6N10O7
• Molecular Weight: 1154.01 g/mol
• Exact Mass: 1152.36
• IUPAC Name: (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
• SMILES: CC1(C)OC[C@@H](COc2cc(N)ccn2)O1.CC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)ccn2)O1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
• InChI: InChI=1S/C28H27ClF3N5O4.C16H13ClF3N3.C11H16N2O3/c1-27(2)40-15-20(41-27)14-39-23-11-18(6-8-33-23)34-26(38)37-19-7-9-36(13-19)22-12-21(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)6-14-10-5-8(12)3-4-13-10/h3-6,8,10-12,19-20H,7,9,13-15H2,1-2H3,(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)/t19-,20+;11-;9-/m001/s1
• InChIKey: AFSOZCFLVQMAAE-AZHBBLGWSA-N
• XLogP: 11.60
• TPSA: 183.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.01
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)OC[C@@H](COc2cc(N)ccn2)O1.CC1(C)OC[C@@H](COc2cc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)c(Cl)cc4N4CC[C@H]3C4)ccn2)O1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.

What is the InChIKey of (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?

The InChIKey is AFSOZCFLVQMAAE-AZHBBLGWSA-N. The full InChI is InChI=1S/C28H27ClF3N5O4.C16H13ClF3N3.C11H16N2O3/c1-27(2)40-15-20(41-27)14-39-23-11-18(6-8-33-23)34-26(38)37-19-7-9-36(13-19)22-12-21(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)6-14-10-5-8(12)3-4-13-10/h3-6,8,10-12,19-20H,7,9,13-15H2,1-2H3,(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)/t19-,20+;11-;9-/m001/s1.

What are the key properties of (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?

(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 has a molecular weight of 1154.01 g/mol, XLogP of 11.60, 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-[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 is sourced from PubChem (CID 157100670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).