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

C22H16ClF3N10O — CID 170741382

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

(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 170741382) has the molecular formula C22H16ClF3N10O and a molecular weight of 528.89 g/mol. Its IUPAC name is (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
• PubChem CID: 170741382
• Molecular Formula: C22H16ClF3N10O
• Molecular Weight: 528.89 g/mol
• Exact Mass: 528.11
• IUPAC Name: (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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(-n3nccn3)c(Cl)c2)c2cnc3cc(F)nn3c21
• InChI: InChI=1S/C22H16ClF3N10O/c1-22(11-7-31-34(10-11)21(25)26)6-13(14-9-27-17-5-16(24)33-35(17)18(14)22)20(37)32-12-4-15(23)19(28-8-12)36-29-2-3-30-36/h2-5,7-10,13,21H,6H2,1H3,(H,32,37)/t13-,22-/m0/s1
• InChIKey: DIMDCAAQABEPHN-XMHCIUCPSA-N
• XLogP: 3.52
• TPSA: 120.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.89
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-3-methyl-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 170741382) is (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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(-n3nccn3)c(Cl)c2)c2cnc3cc(F)nn3c21.

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

The InChIKey is DIMDCAAQABEPHN-XMHCIUCPSA-N. The full InChI is InChI=1S/C22H16ClF3N10O/c1-22(11-7-31-34(10-11)21(25)26)6-13(14-9-27-17-5-16(24)33-35(17)18(14)22)20(37)32-12-4-15(23)19(28-8-12)36-29-2-3-30-36/h2-5,7-10,13,21H,6H2,1H3,(H,32,37)/t13-,22-/m0/s1.

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

(3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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 528.89 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-3-[1-(difluoromethyl)pyrazol-4-yl]-11-fluoro-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 170741382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).