(9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

C80H81F8N25O9 — CID 161018644

About (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide

(9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (PubChem CID 161018644) has the molecular formula C80H81F8N25O9 and a molecular weight of 1688.68 g/mol. Its IUPAC name is (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

Molecular Properties

• Compound Name: (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• PubChem CID: 161018644
• Molecular Formula: C80H81F8N25O9
• Molecular Weight: 1688.68 g/mol
• Exact Mass: 1687.65
• IUPAC Name: (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide
• SMILES: Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.NC[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cccnc1)[C@H]1CCN2C1
• InChI: InChI=1S/C22H21F2N7O2.C20H21F3N6O2.C19H19F3N6O3.C19H20N6O2/c1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;21-20(22,23)12(10-24)9-16(30)14-4-5-15-18(26-14)29(13-6-8-28(15)11-13)19(31)27-17-3-1-2-7-25-17;20-19(21,22)15(10-29)26-17(30)13-3-4-14-16(25-13)28(12-5-7-27(14)9-12)18(31)24-11-2-1-6-23-8-11;26-16(9-12-1-2-12)14-3-4-15-18(22-14)25(13-5-8-24(15)11-13)19(27)23-17-10-20-6-7-21-17/h2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);1-5,7,12-13H,6,8-11,24H2,(H,25,27,31);1-4,6,8,12,15,29H,5,7,9-10H2,(H,24,31)(H,26,30);3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,21,23,27)/t12-,13+;12-,13-;12-,15-;13-/m1000/s1
• InChIKey: TYBHRTHZZXNNRR-DVWILEFXSA-N
• XLogP: 10.58
• TPSA: 413.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1688.68
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The IUPAC name of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide (CID 161018644) is (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide.

What is the SMILES notation for (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The canonical SMILES for (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is Cc1ccc2c(NC(=O)N3c4nc(C(=O)C[C@@H]5CC5(F)F)ccc4N4CC[C@H]3C4)n[nH]c2n1.NC[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.O=C(CC1CC1)c1ccc2c(n1)N(C(=O)Nc1cnccn1)[C@H]1CCN2C1.O=C(N[C@@H](CO)C(F)(F)F)c1ccc2c(n1)N(C(=O)Nc1cccnc1)[C@H]1CCN2C1.

What is the InChIKey of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

The InChIKey is TYBHRTHZZXNNRR-DVWILEFXSA-N. The full InChI is InChI=1S/C22H21F2N7O2.C20H21F3N6O2.C19H19F3N6O3.C19H20N6O2/c1-11-2-3-14-18(25-11)28-29-19(14)27-21(33)31-13-6-7-30(10-13)16-5-4-15(26-20(16)31)17(32)8-12-9-22(12,23)24;21-20(22,23)12(10-24)9-16(30)14-4-5-15-18(26-14)29(13-6-8-28(15)11-13)19(31)27-17-3-1-2-7-25-17;20-19(21,22)15(10-29)26-17(30)13-3-4-14-16(25-13)28(12-5-7-27(14)9-12)18(31)24-11-2-1-6-23-8-11;26-16(9-12-1-2-12)14-3-4-15-18(22-14)25(13-5-8-24(15)11-13)19(27)23-17-10-20-6-7-21-17/h2-5,12-13H,6-10H2,1H3,(H2,25,27,28,29,33);1-5,7,12-13H,6,8-11,24H2,(H,25,27,31);1-4,6,8,12,15,29H,5,7,9-10H2,(H,24,31)(H,26,30);3-4,6-7,10,12-13H,1-2,5,8-9,11H2,(H,21,23,27)/t12-,13+;12-,13-;12-,15-;13-/m1000/s1.

What are the key properties of (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide?

(9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide has a molecular weight of 1688.68 g/mol, XLogP of 10.58, 17 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(3S)-3-(aminomethyl)-4,4,4-trifluorobutanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(2-cyclopropylacetyl)-N-pyrazin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[2-[(1R)-2,2-difluorocyclopropyl]acetyl]-N-(6-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-8-N-pyridin-3-yl-5-N-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-5,8-dicarboxamide is sourced from PubChem (CID 161018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).