[4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C32H32ClF4N5O2 — CID 139296322

About [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296322) has the molecular formula C32H32ClF4N5O2 and a molecular weight of 630.09 g/mol. Its IUPAC name is [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296322
• Molecular Formula: C32H32ClF4N5O2
• Molecular Weight: 630.09 g/mol
• Exact Mass: 629.22
• IUPAC Name: [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(Cc1c(C(F)(F)F)ccc(Cl)c1F)CC2
• InChI: InChI=1S/C32H32ClF4N5O2/c1-18(2)17-44-27-6-4-5-19(3)29(27)42-30(20-7-9-21(10-8-20)39-31(38)43)23-16-41(14-13-26(23)40-42)15-22-24(32(35,36)37)11-12-25(33)28(22)34/h4-12,18H,13-17H2,1-3H3,(H3,38,39,43)
• InChIKey: KPKVHOLDAIFQLE-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.09
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296322) is [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(Cc1c(C(F)(F)F)ccc(Cl)c1F)CC2.

What is the InChIKey of [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The InChIKey is KPKVHOLDAIFQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF4N5O2/c1-18(2)17-44-27-6-4-5-19(3)29(27)42-30(20-7-9-21(10-8-20)39-31(38)43)23-16-41(14-13-26(23)40-42)15-22-24(32(35,36)37)11-12-25(33)28(22)34/h4-12,18H,13-17H2,1-3H3,(H3,38,39,43).

What are the key properties of [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

[4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 630.09 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]methyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).