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

C31H30ClF4N5O2 — CID 138698506

IUPAC[4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(c1ccc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C31H30ClF4N5O2/c1-17(2)16-43-27-6-4-5-18(3)28(27)41-29(19-7-9-25(23(33)13-19)38-30(37)42)21-15-40(12-11-24(21)39-41)26-10-8-20(14-22(26)32)31(34,35)36/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H3,37,38,42)
InChIKeyQZYMOOQRIYISLP-UHFFFAOYSA-N
MW616.06 g/mol
LogP7.75
Rot. Bonds7

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

[4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 138698506) has the molecular formula C31H30ClF4N5O2 and a molecular weight of 616.06 g/mol. Its IUPAC name is [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
PubChem CID138698506
Molecular FormulaC31H30ClF4N5O2
Molecular Weight616.06 g/mol
Exact Mass615.20
IUPAC Name[4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(c1ccc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C31H30ClF4N5O2/c1-17(2)16-43-27-6-4-5-18(3)28(27)41-29(19-7-9-25(23(33)13-19)38-30(37)42)21-15-40(12-11-24(21)39-41)26-10-8-20(14-22(26)32)31(34,35)36/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H3,37,38,42)
InChIKeyQZYMOOQRIYISLP-UHFFFAOYSA-N
XLogP7.75
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea (CID 138698506) is [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is Cc1cccc(OCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)c(F)c1)CN(c1ccc(C(F)(F)F)cc1Cl)CC2.
What is the InChIKey of [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
The InChIKey is QZYMOOQRIYISLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF4N5O2/c1-17(2)16-43-27-6-4-5-18(3)28(27)41-29(19-7-9-25(23(33)13-19)38-30(37)42)21-15-40(12-11-24(21)39-41)26-10-8-20(14-22(26)32)31(34,35)36/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H3,37,38,42).
What are the key properties of [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea?
[4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 616.06 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 138698506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).