6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine

C22H19ClF5N7 — CID 134440422

About 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine

6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 134440422) has the molecular formula C22H19ClF5N7 and a molecular weight of 511.89 g/mol. Its IUPAC name is 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine
• PubChem CID: 134440422
• Molecular Formula: C22H19ClF5N7
• Molecular Weight: 511.89 g/mol
• Exact Mass: 511.13
• IUPAC Name: 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine
• SMILES: CCc1c(Nc2cc(-n3nc(C)c(Cl)c3C(F)F)ncn2)nn(CC(F)F)c1-c1ccc(F)cc1
• InChI: InChI=1S/C22H19ClF5N7/c1-3-14-19(12-4-6-13(24)7-5-12)34(9-15(25)26)33-22(14)31-16-8-17(30-10-29-16)35-20(21(27)28)18(23)11(2)32-35/h4-8,10,15,21H,3,9H2,1-2H3,(H,29,30,31,33)
• InChIKey: KUUCMSBPWMERQB-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 73.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.89
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine?

The IUPAC name of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine (CID 134440422) is 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine?

The canonical SMILES for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine is CCc1c(Nc2cc(-n3nc(C)c(Cl)c3C(F)F)ncn2)nn(CC(F)F)c1-c1ccc(F)cc1.

What is the InChIKey of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine?

The InChIKey is KUUCMSBPWMERQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF5N7/c1-3-14-19(12-4-6-13(24)7-5-12)34(9-15(25)26)33-22(14)31-16-8-17(30-10-29-16)35-20(21(27)28)18(23)11(2)32-35/h4-8,10,15,21H,3,9H2,1-2H3,(H,29,30,31,33).

What are the key properties of 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine?

6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 511.89 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-chloro-5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-(2,2-difluoroethyl)-4-ethyl-5-(4-fluorophenyl)pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 134440422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).