bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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

C43H46F6N10O7 — CID 157091390

About bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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

bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 157091390) has the molecular formula C43H46F6N10O7 and a molecular weight of 928.89 g/mol. Its IUPAC name is bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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: bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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: 157091390
• Molecular Formula: C43H46F6N10O7
• Molecular Weight: 928.89 g/mol
• Exact Mass: 928.35
• IUPAC Name: bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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.Cc1ccnc(N)c1.Cc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C=O.O=C=O
• InChI: InChI=1S/C21H22F3N5O2.C14H16F3N3O.C6H8N2.2CO2/c1-12-5-7-25-18(9-12)27-20(31)29-14-6-8-28(11-14)16-4-3-15(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;1-5-2-3-8-6(7)4-5;2*2-1-3/h3-5,7,9,13-14H,6,8,10-11H2,1-2H3,(H,25,27,31);2-3,8-9H,4-7H2,1H3,(H,18,19);2-4H,1H3,(H2,7,8);;/t13-,14-;8-,9-;;;/m00.../s1
• InChIKey: AERZVABCTCGIRQ-DGSKIJTMSA-N
• XLogP: 6.85
• TPSA: 230.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.89
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 157091390) is bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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.Cc1ccnc(N)c1.Cc1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.O=C=O.O=C=O.

What is the InChIKey of bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 AERZVABCTCGIRQ-DGSKIJTMSA-N. The full InChI is InChI=1S/C21H22F3N5O2.C14H16F3N3O.C6H8N2.2CO2/c1-12-5-7-25-18(9-12)27-20(31)29-14-6-8-28(11-14)16-4-3-15(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;1-5-2-3-8-6(7)4-5;2*2-1-3/h3-5,7,9,13-14H,6,8,10-11H2,1-2H3,(H,25,27,31);2-3,8-9H,4-7H2,1H3,(H,18,19);2-4H,1H3,(H2,7,8);;/t13-,14-;8-,9-;;;/m00.../s1.

What are the key properties of bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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?

bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 928.89 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis(carbon dioxide);4-methylpyridin-2-amine;(9S)-N-(4-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 157091390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).