(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C78H85ClF3N23O4 — CID 162197030

About (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 162197030) has the molecular formula C78H85ClF3N23O4 and a molecular weight of 1501.14 g/mol. Its IUPAC name is (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 162197030
• Molecular Formula: C78H85ClF3N23O4
• Molecular Weight: 1501.14 g/mol
• Exact Mass: 1499.68
• IUPAC Name: (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: Cc1cc(-c2ccc3c(n2)N(C(=O)NC2CCC2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccn(C)n2)[C@H]2CCN3C2)ccn1.O=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCCCC3)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C20H21N7O.C20H23N5O.C19H18ClF3N4O.C19H23N7O/c1-13-11-14(5-8-21-13)16-3-4-17-19(22-16)27(15-6-10-26(17)12-15)20(28)23-18-7-9-25(2)24-18;1-13-11-14(7-9-21-13)17-5-6-18-19(23-17)25(16-8-10-24(18)12-16)20(26)22-15-3-2-4-15;20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23;27-19(22-16-12-20-7-8-21-16)26-14-6-11-25(13-14)15-4-5-17(23-18(15)26)24-9-2-1-3-10-24/h3-5,7-9,11,15H,6,10,12H2,1-2H3,(H,23,24,28);5-7,9,11,15-16H,2-4,8,10,12H2,1H3,(H,22,26);1-6,13H,7-11H2,(H,24,28);4-5,7-8,12,14H,1-3,6,9-11,13H2,(H,21,22,27)/t15-;16-;13-;14-/m0000/s1
• InChIKey: ZRBPHJJAMBALSH-JQSOQQHDSA-N
• XLogP: 13.28
• TPSA: 266.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.14
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 162197030) is (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

What is the SMILES notation for (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is Cc1cc(-c2ccc3c(n2)N(C(=O)NC2CCC2)[C@H]2CCN3C2)ccn1.Cc1cc(-c2ccc3c(n2)N(C(=O)Nc2ccn(C)n2)[C@H]2CCN3C2)ccn1.O=C(Nc1ccccc1CCC(F)(F)F)N1c2nc(Cl)ccc2N2CC[C@H]1C2.O=C(Nc1cnccn1)N1c2nc(N3CCCCC3)ccc2N2CC[C@H]1C2.

What is the InChIKey of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is ZRBPHJJAMBALSH-JQSOQQHDSA-N. The full InChI is InChI=1S/C20H21N7O.C20H23N5O.C19H18ClF3N4O.C19H23N7O/c1-13-11-14(5-8-21-13)16-3-4-17-19(22-16)27(15-6-10-26(17)12-15)20(28)23-18-7-9-25(2)24-18;1-13-11-14(7-9-21-13)17-5-6-18-19(23-17)25(16-8-10-24(18)12-16)20(26)22-15-3-2-4-15;20-16-6-5-15-17(25-16)27(13-8-10-26(15)11-13)18(28)24-14-4-2-1-3-12(14)7-9-19(21,22)23;27-19(22-16-12-20-7-8-21-16)26-14-6-11-25(13-14)15-4-5-17(23-18(15)26)24-9-2-1-3-10-24/h3-5,7-9,11,15H,6,10,12H2,1-2H3,(H,23,24,28);5-7,9,11,15-16H,2-4,8,10,12H2,1H3,(H,22,26);1-6,13H,7-11H2,(H,24,28);4-5,7-8,12,14H,1-3,6,9-11,13H2,(H,21,22,27)/t15-;16-;13-;14-/m0000/s1.

What are the key properties of (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1501.14 g/mol, XLogP of 13.28, 9 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-chloro-N-[2-(3,3,3-trifluoropropyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-cyclobutyl-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-(1-methylpyrazol-3-yl)-5-(2-methyl-4-pyridinyl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-piperidin-1-yl-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 162197030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).