3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C42H45F6N9O5 — CID 159821946

About 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 159821946) has the molecular formula C42H45F6N9O5 and a molecular weight of 869.87 g/mol. Its IUPAC name is 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 159821946
• Molecular Formula: C42H45F6N9O5
• Molecular Weight: 869.87 g/mol
• Exact Mass: 869.34
• IUPAC Name: 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: C[C@@H](CC(=O)c1ccc2c(n1)N[C@H]1CCN2C1)C(F)(F)F.Cc1cccnc1C(=O)O.Cc1cccnc1NC(=O)N1c2nc(C(=O)C[C@H](C)C(F)(F)F)ccc2N2CC[C@H]1C2
• InChI: InChI=1S/C21H22F3N5O2.C14H16F3N3O.C7H7NO2/c1-12-4-3-8-25-18(12)27-20(31)29-14-7-9-28(11-14)16-6-5-15(26-19(16)29)17(30)10-13(2)21(22,23)24;1-8(14(15,16)17)6-12(21)10-2-3-11-13(19-10)18-9-4-5-20(11)7-9;1-5-3-2-4-8-6(5)7(9)10/h3-6,8,13-14H,7,9-11H2,1-2H3,(H,25,27,31);2-3,8-9H,4-7H2,1H3,(H,18,19);2-4H,1H3,(H,9,10)/t13-,14-;8-,9-;/m00./s1
• InChIKey: NMIVANMTGPZVIQ-WTGGBTLVSA-N
• XLogP: 8.13
• TPSA: 173.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.87
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The IUPAC name of 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 159821946) is 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

What is the SMILES notation for 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The canonical SMILES for 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is C[C@@H](CC(=O)c1ccc2c(n1)N[C@H]1CCN2C1)C(F)(F)F.Cc1cccnc1C(=O)O.Cc1cccnc1NC(=O)N1c2nc(C(=O)C[C@H](C)C(F)(F)F)ccc2N2CC[C@H]1C2.

What is the InChIKey of 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is NMIVANMTGPZVIQ-WTGGBTLVSA-N. The full InChI is InChI=1S/C21H22F3N5O2.C14H16F3N3O.C7H7NO2/c1-12-4-3-8-25-18(12)27-20(31)29-14-7-9-28(11-14)16-6-5-15(26-19(16)29)17(30)10-13(2)21(22,23)24;1-8(14(15,16)17)6-12(21)10-2-3-11-13(19-10)18-9-4-5-20(11)7-9;1-5-3-2-4-8-6(5)7(9)10/h3-6,8,13-14H,7,9-11H2,1-2H3,(H,25,27,31);2-3,8-9H,4-7H2,1H3,(H,18,19);2-4H,1H3,(H,9,10)/t13-,14-;8-,9-;/m00./s1.

What are the key properties of 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 869.87 g/mol, XLogP of 8.13, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylpyridine-2-carboxylic acid;(9S)-N-(3-methyl-2-pyridinyl)-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 159821946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).