3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C23H16F6N10O — CID 174175928

About 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 174175928) has the molecular formula C23H16F6N10O and a molecular weight of 562.44 g/mol. Its IUPAC name is 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 174175928
• Molecular Formula: C23H16F6N10O
• Molecular Weight: 562.44 g/mol
• Exact Mass: 562.14
• IUPAC Name: 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: CC1(c2cnn(C(F)F)c2)CC(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnc3cc(F)nn3c21
• InChI: InChI=1S/C23H16F6N10O/c1-22(11-7-34-37(10-11)21(25)26)6-13(14-9-30-17-5-16(24)36-38(17)18(14)22)20(40)35-12-4-15(23(27,28)29)19(31-8-12)39-32-2-3-33-39/h2-5,7-10,13,21H,6H2,1H3,(H,35,40)
• InChIKey: CEGYZTFTEKGFBC-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 120.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.44
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The IUPAC name of 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 174175928) is 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

What is the SMILES notation for 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The canonical SMILES for 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(c2cnn(C(F)F)c2)CC(C(=O)Nc2cnc(-n3nccn3)c(C(F)(F)F)c2)c2cnc3cc(F)nn3c21.

What is the InChIKey of 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

The InChIKey is CEGYZTFTEKGFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N10O/c1-22(11-7-34-37(10-11)21(25)26)6-13(14-9-30-17-5-16(24)36-38(17)18(14)22)20(40)35-12-4-15(23(27,28)29)19(31-8-12)39-32-2-3-33-39/h2-5,7-10,13,21H,6H2,1H3,(H,35,40).

What are the key properties of 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?

3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 562.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-N-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 174175928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).