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

C25H17F6N9O — CID 170741253

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

(3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 170741253) has the molecular formula C25H17F6N9O and a molecular weight of 573.46 g/mol. Its IUPAC name is (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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: (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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: 170741253
• Molecular Formula: C25H17F6N9O
• Molecular Weight: 573.46 g/mol
• Exact Mass: 573.15
• IUPAC Name: (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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: C[C@]1(c2ccn(C(F)F)n2)C[C@@H](C(=O)Nc2cnc(-c3ncccn3)c(C(F)(F)F)c2)c2cnc3cc(F)nn3c21
• InChI: InChI=1S/C25H17F6N9O/c1-24(16-3-6-39(37-16)23(27)28)9-13(14-11-34-18-8-17(26)38-40(18)20(14)24)22(41)36-12-7-15(25(29,30)31)19(35-10-12)21-32-4-2-5-33-21/h2-8,10-11,13,23H,9H2,1H3,(H,36,41)/t13-,24-/m1/s1
• InChIKey: VIVJBMBKCUAUFE-YEBMWUKDSA-N
• XLogP: 4.76
• TPSA: 115.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.46
LogP ≤ 5	4.76
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-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 170741253) is (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 C[C@]1(c2ccn(C(F)F)n2)C[C@@H](C(=O)Nc2cnc(-c3ncccn3)c(C(F)(F)F)c2)c2cnc3cc(F)nn3c21.

What is the InChIKey of (3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 VIVJBMBKCUAUFE-YEBMWUKDSA-N. The full InChI is InChI=1S/C25H17F6N9O/c1-24(16-3-6-39(37-16)23(27)28)9-13(14-11-34-18-8-17(26)38-40(18)20(14)24)22(41)36-12-7-15(25(29,30)31)19(35-10-12)21-32-4-2-5-33-21/h2-8,10-11,13,23H,9H2,1H3,(H,36,41)/t13-,24-/m1/s1.

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

(3S,5R)-3-[1-(difluoromethyl)pyrazol-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 573.46 g/mol, XLogP of 4.76, 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-3-yl]-11-fluoro-3-methyl-N-[6-pyrimidin-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 170741253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).