1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

C27H21ClF7N9O2 — CID 88881464

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 88881464) has the molecular formula C27H21ClF7N9O2 and a molecular weight of 671.97 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 88881464
• Molecular Formula: C27H21ClF7N9O2
• Molecular Weight: 671.97 g/mol
• Exact Mass: 671.14
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H21ClF7N9O2/c1-13(2)38-23(45)17-8-15(10-36)7-14(3)21(17)39-24(46)19-9-16(41-44(19)22-18(28)5-4-6-37-22)11-43-12-20(40-42-43)25(29,30)26(31,32)27(33,34)35/h4-9,12-13H,11H2,1-3H3,(H,38,45)(H,39,46)
• InChIKey: GRKNFRIWSQWWRC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 143.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.97
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 88881464) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is GRKNFRIWSQWWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF7N9O2/c1-13(2)38-23(45)17-8-15(10-36)7-14(3)21(17)39-24(46)19-9-16(41-44(19)22-18(28)5-4-6-37-22)11-43-12-20(40-42-43)25(29,30)26(31,32)27(33,34)35/h4-9,12-13H,11H2,1-3H3,(H,38,45)(H,39,46).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 671.97 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 88881464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).