1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

C25H16ClF9N10O2 — CID 59529989

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59529989) has the molecular formula C25H16ClF9N10O2 and a molecular weight of 694.91 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59529989
• Molecular Formula: C25H16ClF9N10O2
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.10
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(C#N)cc(C(=O)NCC(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C25H16ClF9N10O2/c1-11-5-12(8-36)6-14(20(46)38-9-17(27)28)18(11)39-21(47)16-7-13(41-45(16)19-15(26)3-2-4-37-19)10-44-42-22(40-43-44)23(29,24(30,31)32)25(33,34)35/h2-7,17H,9-10H2,1H3,(H,38,46)(H,39,47)
• InChIKey: ACPXUONECOIKET-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 156.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59529989) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide.

What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NCC(F)F)c1NC(=O)c1cc(Cn2nnc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is ACPXUONECOIKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF9N10O2/c1-11-5-12(8-36)6-14(20(46)38-9-17(27)28)18(11)39-21(47)16-7-13(41-45(16)19-15(26)3-2-4-37-19)10-44-42-22(40-43-44)23(29,24(30,31)32)25(33,34)35/h2-7,17H,9-10H2,1H3,(H,38,46)(H,39,47).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 694.91 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(2,2-difluoroethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 59529989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).