4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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

C41H40F6N12O3 — CID 158242612

About 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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

4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 158242612) has the molecular formula C41H40F6N12O3 and a molecular weight of 862.84 g/mol. Its IUPAC name is 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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: 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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: 158242612
• Molecular Formula: C41H40F6N12O3
• Molecular Weight: 862.84 g/mol
• Exact Mass: 862.33
• IUPAC Name: 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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.[C-]#[N+]c1ccnc(N)c1.[C-]#[N+]c1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1
• InChI: InChI=1S/C21H19F3N6O2.C14H16F3N3O.C6H5N3/c1-12(21(22,23)24)9-17(31)15-3-4-16-19(27-15)30(14-6-8-29(16)11-14)20(32)28-18-10-13(25-2)5-7-26-18;1-8(14(15,16)17)6-12(21)10-2-3-11-13(19-10)18-9-4-5-20(11)7-9;1-8-5-2-3-9-6(7)4-5/h3-5,7,10,12,14H,6,8-9,11H2,1H3,(H,26,28,32);2-3,8-9H,4-7H2,1H3,(H,18,19);2-4H,(H2,7,9)/t12-,14-;8-,9-;/m00./s1
• InChIKey: GFSPHLNQQOICPO-UWOTUVEOSA-N
• XLogP: 8.50
• TPSA: 171.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.84
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 158242612) is 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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.[C-]#[N+]c1ccnc(N)c1.[C-]#[N+]c1ccnc(NC(=O)N2c3nc(C(=O)C[C@H](C)C(F)(F)F)ccc3N3CC[C@H]2C3)c1.

What is the InChIKey of 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 GFSPHLNQQOICPO-UWOTUVEOSA-N. The full InChI is InChI=1S/C21H19F3N6O2.C14H16F3N3O.C6H5N3/c1-12(21(22,23)24)9-17(31)15-3-4-16-19(27-15)30(14-6-8-29(16)11-14)20(32)28-18-10-13(25-2)5-7-26-18;1-8(14(15,16)17)6-12(21)10-2-3-11-13(19-10)18-9-4-5-20(11)7-9;1-8-5-2-3-9-6(7)4-5/h3-5,7,10,12,14H,6,8-9,11H2,1H3,(H,26,28,32);2-3,8-9H,4-7H2,1H3,(H,18,19);2-4H,(H2,7,9)/t12-,14-;8-,9-;/m00./s1.

What are the key properties of 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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?

4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 862.84 g/mol, XLogP of 8.50, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyanopyridin-2-amine;(9S)-N-(4-isocyano-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 158242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).