(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

C84H94F6N20O9 — CID 158133238

About (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide

(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (PubChem CID 158133238) has the molecular formula C84H94F6N20O9 and a molecular weight of 1641.79 g/mol. Its IUPAC name is (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide.

Molecular Properties

• Compound Name: (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• PubChem CID: 158133238
• Molecular Formula: C84H94F6N20O9
• Molecular Weight: 1641.79 g/mol
• Exact Mass: 1640.74
• IUPAC Name: (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide
• SMILES: CC(C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(C)[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.CC[C@@H](CO)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N5O2.C21H22F3N5O2.C21H25N5O3.C20H23N5O2/c1-13(2)15(22(23,24)25)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-5-3-4-9-26-19;1-2-13(21(22,23)24)11-17(30)15-6-7-16-19(26-15)29(14-8-10-28(16)12-14)20(31)27-18-5-3-4-9-25-18;1-2-14(13-27)11-18(28)16-6-7-17-20(23-16)26(15-8-10-25(17)12-15)21(29)24-19-5-3-4-9-22-19;1-13(2)11-17(26)15-6-7-16-19(22-15)25(14-8-10-24(16)12-14)20(27)23-18-5-3-4-9-21-18/h3-7,9,13-15H,8,10-12H2,1-2H3,(H,26,28,32);3-7,9,13-14H,2,8,10-12H2,1H3,(H,25,27,31);3-7,9,14-15,27H,2,8,10-13H2,1H3,(H,22,24,29);3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,23,27)/t14-,15+;13-,14+;14-,15+;14-/m0110/s1
• InChIKey: FTAOQMUITCAUFQ-MUGMRQADSA-N
• XLogP: 14.82
• TPSA: 333.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.79
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The IUPAC name of (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide (CID 158133238) is (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-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-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The canonical SMILES for (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is CC(C)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC(C)[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.CC[C@@H](CO)CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1.CC[C@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ccccn1)[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

The InChIKey is FTAOQMUITCAUFQ-MUGMRQADSA-N. The full InChI is InChI=1S/C22H24F3N5O2.C21H22F3N5O2.C21H25N5O3.C20H23N5O2/c1-13(2)15(22(23,24)25)11-18(31)16-6-7-17-20(27-16)30(14-8-10-29(17)12-14)21(32)28-19-5-3-4-9-26-19;1-2-13(21(22,23)24)11-17(30)15-6-7-16-19(26-15)29(14-8-10-28(16)12-14)20(31)27-18-5-3-4-9-25-18;1-2-14(13-27)11-18(28)16-6-7-17-20(23-16)26(15-8-10-25(17)12-15)21(29)24-19-5-3-4-9-22-19;1-13(2)11-17(26)15-6-7-16-19(22-15)25(14-8-10-24(16)12-14)20(27)23-18-5-3-4-9-21-18/h3-7,9,13-15H,8,10-12H2,1-2H3,(H,26,28,32);3-7,9,13-14H,2,8,10-12H2,1H3,(H,25,27,31);3-7,9,14-15,27H,2,8,10-13H2,1H3,(H,22,24,29);3-7,9,13-14H,8,10-12H2,1-2H3,(H,21,23,27)/t14-,15+;13-,14+;14-,15+;14-/m0110/s1.

What are the key properties of (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide?

(9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide has a molecular weight of 1641.79 g/mol, XLogP of 14.82, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-5-[(3R)-3-(hydroxymethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-(3-methylbutanoyl)-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-5-[(3R)-4-methyl-3-(trifluoromethyl)pentanoyl]-N-pyridin-2-yl-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(9S)-N-pyridin-2-yl-5-[(3R)-3-(trifluoromethyl)pentanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide is sourced from PubChem (CID 158133238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).