(3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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

C28H23F4N9O — CID 170741179

About (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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

(3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 170741179) has the molecular formula C28H23F4N9O and a molecular weight of 577.55 g/mol. Its IUPAC name is (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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: (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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: 170741179
• Molecular Formula: C28H23F4N9O
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.20
• IUPAC Name: (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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: CC1(n2ccc([C@]3(C)C[C@H](C(=O)Nc4cnc(-c5ncccn5)c(C(F)(F)F)c4)c4cnc5cc(F)nn5c43)n2)CC1
• InChI: InChI=1S/C28H23F4N9O/c1-26(5-6-26)40-9-4-19(38-40)27(2)12-16(17-14-35-21-11-20(29)39-41(21)23(17)27)25(42)37-15-10-18(28(30,31)32)22(36-13-15)24-33-7-3-8-34-24/h3-4,7-11,13-14,16H,5-6,12H2,1-2H3,(H,37,42)/t16-,27-/m0/s1
• InChIKey: KOOATAAEYBLZQX-OQRWROFFSA-N
• XLogP: 4.88
• 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	577.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 170741179) is (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 CC1(n2ccc([C@]3(C)C[C@H](C(=O)Nc4cnc(-c5ncccn5)c(C(F)(F)F)c4)c4cnc5cc(F)nn5c43)n2)CC1.

What is the InChIKey of (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 KOOATAAEYBLZQX-OQRWROFFSA-N. The full InChI is InChI=1S/C28H23F4N9O/c1-26(5-6-26)40-9-4-19(38-40)27(2)12-16(17-14-35-21-11-20(29)39-41(21)23(17)27)25(42)37-15-10-18(28(30,31)32)22(36-13-15)24-33-7-3-8-34-24/h3-4,7-11,13-14,16H,5-6,12H2,1-2H3,(H,37,42)/t16-,27-/m0/s1.

What are the key properties of (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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?

(3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 577.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-11-fluoro-3-methyl-3-[1-(1-methylcyclopropyl)pyrazol-3-yl]-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 170741179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).