(3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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

C23H18F4N10O — CID 170741434

About (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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

(3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 170741434) has the molecular formula C23H18F4N10O and a molecular weight of 526.46 g/mol. Its IUPAC name is (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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: (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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: 170741434
• Molecular Formula: C23H18F4N10O
• Molecular Weight: 526.46 g/mol
• Exact Mass: 526.16
• IUPAC Name: (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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: Cn1cc([C@]2(C)C[C@H](C(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)c3cnc4cc(F)nn4c32)cn1
• InChI: InChI=1S/C23H18F4N10O/c1-22(12-8-32-35(2)11-12)7-14(15-10-28-18-6-17(24)34-36(18)19(15)22)21(38)33-13-5-16(23(25,26)27)20(29-9-13)37-30-3-4-31-37/h3-6,8-11,14H,7H2,1-2H3,(H,33,38)/t14-,22-/m0/s1
• InChIKey: JJRACXJWZDDTDD-FPTDNZKUSA-N
• XLogP: 3.03
• TPSA: 120.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.46
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 170741434) is (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 Cn1cc([C@]2(C)C[C@H](C(=O)Nc3cnc(-n4nccn4)c(C(F)(F)F)c3)c3cnc4cc(F)nn4c32)cn1.

What is the InChIKey of (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 JJRACXJWZDDTDD-FPTDNZKUSA-N. The full InChI is InChI=1S/C23H18F4N10O/c1-22(12-8-32-35(2)11-12)7-14(15-10-28-18-6-17(24)34-36(18)19(15)22)21(38)33-13-5-16(23(25,26)27)20(29-9-13)37-30-3-4-31-37/h3-6,8-11,14H,7H2,1-2H3,(H,33,38)/t14-,22-/m0/s1.

What are the key properties of (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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?

(3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 526.46 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-11-fluoro-3-methyl-3-(1-methylpyrazol-4-yl)-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 170741434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).