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

C27H20ClF7N10O2 — CID 59530456

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 59530456) has the molecular formula C27H20ClF7N10O2 and a molecular weight of 684.96 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 59530456
• Molecular Formula: C27H20ClF7N10O2
• Molecular Weight: 684.96 g/mol
• Exact Mass: 684.13
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-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)NCC2CC2)c1NC(=O)c1cc(Cn2nnc(C(F)(C(F)(F)F)C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C27H20ClF7N10O2/c1-13-7-15(10-36)8-17(22(46)38-11-14-4-5-14)20(13)39-23(47)19-9-16(41-45(19)21-18(28)3-2-6-37-21)12-44-42-24(40-43-44)25(29,26(30,31)32)27(33,34)35/h2-3,6-9,14H,4-5,11-12H2,1H3,(H,38,46)(H,39,47)
• InChIKey: BPEMXHBSGYBNLF-UHFFFAOYSA-N
• XLogP: 4.82
• 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	684.96
LogP ≤ 5	4.82
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-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide (CID 59530456) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-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)NCC2CC2)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-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide?

The InChIKey is BPEMXHBSGYBNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF7N10O2/c1-13-7-15(10-36)8-17(22(46)38-11-14-4-5-14)20(13)39-23(47)19-9-16(41-45(19)21-18(28)3-2-6-37-21)12-44-42-24(40-43-44)25(29,26(30,31)32)27(33,34)35/h2-3,6-9,14H,4-5,11-12H2,1H3,(H,38,46)(H,39,47).

What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-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-(cyclopropylmethylcarbamoyl)-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 684.96 g/mol, XLogP of 4.82, 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-(cyclopropylmethylcarbamoyl)-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 59530456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).