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

C31H31F4N5O2 — CID 139296344

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

[4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296344) has the molecular formula C31H31F4N5O2 and a molecular weight of 581.61 g/mol. Its IUPAC name is [4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-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-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296344
• Molecular Formula: C31H31F4N5O2
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.24
• IUPAC Name: [4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-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(c1cc(C(F)(F)F)ccc1F)CC2
• InChI: InChI=1S/C31H31F4N5O2/c1-18(2)17-42-27-6-4-5-19(3)28(27)40-29(20-7-10-22(11-8-20)37-30(36)41)23-16-39(14-13-25(23)38-40)26-15-21(31(33,34)35)9-12-24(26)32/h4-12,15,18H,13-14,16-17H2,1-3H3,(H3,36,37,41)
• InChIKey: ZLEWHIUZZZHGDH-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-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-[2-fluoro-5-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296344) is [4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-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-[2-fluoro-5-(trifluoromethyl)phenyl]-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-[2-fluoro-5-(trifluoromethyl)phenyl]-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(c1cc(C(F)(F)F)ccc1F)CC2.

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

The InChIKey is ZLEWHIUZZZHGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F4N5O2/c1-18(2)17-42-27-6-4-5-19(3)28(27)40-29(20-7-10-22(11-8-20)37-30(36)41)23-16-39(14-13-25(23)38-40)26-15-21(31(33,34)35)9-12-24(26)32/h4-12,15,18H,13-14,16-17H2,1-3H3,(H3,36,37,41).

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

[4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-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 581.61 g/mol, XLogP of 7.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-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 139296344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).