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

C25H16F7N9O — CID 170741166

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

(3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 170741166) has the molecular formula C25H16F7N9O and a molecular weight of 591.45 g/mol. Its IUPAC name is (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 170741166
• Molecular Formula: C25H16F7N9O
• Molecular Weight: 591.45 g/mol
• Exact Mass: 591.14
• IUPAC Name: (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• SMILES: C[C@@]1(c2cnn(C(F)F)c2)C[C@@H](C(=O)Nc2cnc(-c3ncncc3F)c(C(F)(F)F)c2)c2cnc3cc(F)nn3c21
• InChI: InChI=1S/C25H16F7N9O/c1-24(11-5-37-40(9-11)23(28)29)4-13(14-7-34-18-3-17(27)39-41(18)21(14)24)22(42)38-12-2-15(25(30,31)32)19(35-6-12)20-16(26)8-33-10-36-20/h2-3,5-10,13,23H,4H2,1H3,(H,38,42)/t13-,24+/m1/s1
• InChIKey: WDXQGWHHHBKBPS-OZAJXLCCSA-N
• XLogP: 4.90
• TPSA: 115.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.45
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 170741166) is (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

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

The canonical SMILES for (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is C[C@@]1(c2cnn(C(F)F)c2)C[C@@H](C(=O)Nc2cnc(-c3ncncc3F)c(C(F)(F)F)c2)c2cnc3cc(F)nn3c21.

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

The InChIKey is WDXQGWHHHBKBPS-OZAJXLCCSA-N. The full InChI is InChI=1S/C25H16F7N9O/c1-24(11-5-37-40(9-11)23(28)29)4-13(14-7-34-18-3-17(27)39-41(18)21(14)24)22(42)38-12-2-15(25(30,31)32)19(35-6-12)20-16(26)8-33-10-36-20/h2-3,5-10,13,23H,4H2,1H3,(H,38,42)/t13-,24+/m1/s1.

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

(3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 591.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-N-[6-(5-fluoropyrimidin-4-yl)-5-(trifluoromethyl)-3-pyridinyl]-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 170741166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).