2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide

C23H18ClF9N6O2 — CID 129306331

About 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide

2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 129306331) has the molecular formula C23H18ClF9N6O2 and a molecular weight of 616.87 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide
• PubChem CID: 129306331
• Molecular Formula: C23H18ClF9N6O2
• Molecular Weight: 616.87 g/mol
• Exact Mass: 616.10
• IUPAC Name: 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide
• SMILES: CC(C(F)(F)F)C(F)(F)Oc1nn(C)c(-n2cc(C3=C(F)C=C(Cl)C(C(=O)NC4(C#N)CC4)C3)cn2)c1C(F)(F)F
• InChI: InChI=1S/C23H18ClF9N6O2/c1-10(21(26,27)28)23(32,33)41-18-16(22(29,30)31)19(38(2)37-18)39-8-11(7-35-39)12-5-13(14(24)6-15(12)25)17(40)36-20(9-34)3-4-20/h6-8,10,13H,3-5H2,1-2H3,(H,36,40)
• InChIKey: YZQZKYRWTCMLRB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 97.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.87
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide?

The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide (CID 129306331) is 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide.

What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide?

The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide is CC(C(F)(F)F)C(F)(F)Oc1nn(C)c(-n2cc(C3=C(F)C=C(Cl)C(C(=O)NC4(C#N)CC4)C3)cn2)c1C(F)(F)F.

What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide?

The InChIKey is YZQZKYRWTCMLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF9N6O2/c1-10(21(26,27)28)23(32,33)41-18-16(22(29,30)31)19(38(2)37-18)39-8-11(7-35-39)12-5-13(14(24)6-15(12)25)17(40)36-20(9-34)3-4-20/h6-8,10,13H,3-5H2,1-2H3,(H,36,40).

What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide?

2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 616.87 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(1-cyanocyclopropyl)-4-fluoro-5-[1-[1-methyl-3-(1,1,3,3,3-pentafluoro-2-methylpropoxy)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 129306331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).