(9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine

C54H56Cl2F6N10O6 — CID 160855784

About (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine

(9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine (PubChem CID 160855784) has the molecular formula C54H56Cl2F6N10O6 and a molecular weight of 1126.00 g/mol. Its IUPAC name is (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine.

Molecular Properties

• Compound Name: (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine
• PubChem CID: 160855784
• Molecular Formula: C54H56Cl2F6N10O6
• Molecular Weight: 1126.00 g/mol
• Exact Mass: 1124.37
• IUPAC Name: (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine
• SMILES: CC1(C)OC[C@@H](COc2ccc(N)cn2)O1.CC[C@@H](COc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)cn1)OC.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
• InChI: InChI=1S/C27H27ClF3N5O3.C16H13ClF3N3.C11H16N2O3/c1-3-20(38-2)15-39-23-8-7-18(13-32-23)33-26(37)36-19-9-10-35(14-19)22-12-21(28)24(34-25(22)36)16-5-4-6-17(11-16)27(29,30)31;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/h4-8,11-13,19-20H,3,9-10,14-15H2,1-2H3,(H,33,37);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,9H,6-7,12H2,1-2H3/t19-,20-;11-;9-/m001/s1
• InChIKey: SJVIKEGDURMQOF-OYCLQHAWSA-N
• XLogP: 11.87
• TPSA: 174.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1126.00
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine?

The IUPAC name of (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine (CID 160855784) is (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine.

What is the SMILES notation for (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine?

The canonical SMILES for (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine is CC1(C)OC[C@@H](COc2ccc(N)cn2)O1.CC[C@@H](COc1ccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)cn1)OC.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.

What is the InChIKey of (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine?

The InChIKey is SJVIKEGDURMQOF-OYCLQHAWSA-N. The full InChI is InChI=1S/C27H27ClF3N5O3.C16H13ClF3N3.C11H16N2O3/c1-3-20(38-2)15-39-23-8-7-18(13-32-23)33-26(37)36-19-9-10-35(14-19)22-12-21(28)24(34-25(22)36)16-5-4-6-17(11-16)27(29,30)31;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/h4-8,11-13,19-20H,3,9-10,14-15H2,1-2H3,(H,33,37);1-3,6-7,11H,4-5,8H2,(H,21,22);3-5,9H,6-7,12H2,1-2H3/t19-,20-;11-;9-/m001/s1.

What are the key properties of (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine?

(9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine has a molecular weight of 1126.00 g/mol, XLogP of 11.87, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-4-chloro-N-[6-[(2S)-2-methoxybutoxy]-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-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridin-3-amine is sourced from PubChem (CID 160855784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).