(9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

C63H63F9N22O6 — CID 159227170

About (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide

(9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (PubChem CID 159227170) has the molecular formula C63H63F9N22O6 and a molecular weight of 1395.33 g/mol. Its IUPAC name is (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• PubChem CID: 159227170
• Molecular Formula: C63H63F9N22O6
• Molecular Weight: 1395.33 g/mol
• Exact Mass: 1394.52
• IUPAC Name: (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)nc(C)c4N4CC[C@H]3C4)n[nH]c2n1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ncc4N4CC[C@H]3C4)c2)[nH]1.O=C(CCC(F)(F)F)c1ncc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1
• InChI: InChI=1S/C22H23F3N8O2.C22H21F3N8O2.C19H19F3N6O2/c1-10(22(23,24)25)8-15(34)19-27-12(3)16-20(28-19)33(13-6-7-32(16)9-13)21(35)29-18-14-5-4-11(2)26-17(14)30-31-18;1-12-27-9-15(29-12)13-3-6-26-18(8-13)30-21(35)33-14-4-7-32(11-14)16-10-28-19(31-20(16)33)17(34)2-5-22(23,24)25;20-19(21,22)7-6-14(29)16-24-10-13-17(26-16)28(12-4-3-9-27(13)11-12)18(30)25-15-5-1-2-8-23-15/h4-5,10,13H,6-9H2,1-3H3,(H2,26,29,30,31,35);3,6,8-10,14H,2,4-5,7,11H2,1H3,(H,27,29)(H,26,30,35);1-2,5,8,10,12H,3-4,6-7,9,11H2,(H,23,25,30)/t10-,13-;14-;12-/m000/s1
• InChIKey: KSKZESOAGIOTQJ-GZZIZRMYSA-N
• XLogP: 10.91
• TPSA: 331.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.33
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The IUPAC name of (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide (CID 159227170) is (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide.

What is the SMILES notation for (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The canonical SMILES for (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@H](C)C(F)(F)F)nc(C)c4N4CC[C@H]3C4)n[nH]c2n1.Cc1ncc(-c2ccnc(NC(=O)N3c4nc(C(=O)CCC(F)(F)F)ncc4N4CC[C@H]3C4)c2)[nH]1.O=C(CCC(F)(F)F)c1ncc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCCN2C1.

What is the InChIKey of (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

The InChIKey is KSKZESOAGIOTQJ-GZZIZRMYSA-N. The full InChI is InChI=1S/C22H23F3N8O2.C22H21F3N8O2.C19H19F3N6O2/c1-10(22(23,24)25)8-15(34)19-27-12(3)16-20(28-19)33(13-6-7-32(16)9-13)21(35)29-18-14-5-4-11(2)26-17(14)30-31-18;1-12-27-9-15(29-12)13-3-6-26-18(8-13)30-21(35)33-14-4-7-32(11-14)16-10-28-19(31-20(16)33)17(34)2-5-22(23,24)25;20-19(21,22)7-6-14(29)16-24-10-13-17(26-16)28(12-4-3-9-27(13)11-12)18(30)25-15-5-1-2-8-23-15/h4-5,10,13H,6-9H2,1-3H3,(H2,26,29,30,31,35);3,6,8-10,14H,2,4-5,7,11H2,1H3,(H,27,29)(H,26,30,35);1-2,5,8,10,12H,3-4,6-7,9,11H2,(H,23,25,30)/t10-,13-;14-;12-/m000/s1.

What are the key properties of (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide?

(9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide has a molecular weight of 1395.33 g/mol, XLogP of 10.91, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-N-[4-(2-methyl-1H-imidazol-5-yl)-2-pyridinyl]-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-3-methyl-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-(4,4,4-trifluorobutanoyl)-1,4,6,8-tetrazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-8-carboxamide is sourced from PubChem (CID 159227170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).