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

C31H32F4N6O — CID 139296888

IUPAC[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(CCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C31H32F4N6O/c1-18(2)7-8-20-6-4-5-19(3)27(20)41-28(21-9-11-23(12-10-21)38-30(36)42)24-17-40(14-13-26(24)39-41)29-25(32)15-22(16-37-29)31(33,34)35/h4-6,9-12,15-16,18H,7-8,13-14,17H2,1-3H3,(H3,36,38,42)
InChIKeyVPOBJXZTTNQBLC-UHFFFAOYSA-N
MW580.63 g/mol
LogP7.04
Rot. Bonds7

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

[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296888) has the molecular formula C31H32F4N6O and a molecular weight of 580.63 g/mol. Its IUPAC name is [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296888
Molecular FormulaC31H32F4N6O
Molecular Weight580.63 g/mol
Exact Mass580.26
IUPAC Name[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cccc(CCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1ncc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C31H32F4N6O/c1-18(2)7-8-20-6-4-5-19(3)27(20)41-28(21-9-11-23(12-10-21)38-30(36)42)24-17-40(14-13-26(24)39-41)29-25(32)15-22(16-37-29)31(33,34)35/h4-6,9-12,15-16,18H,7-8,13-14,17H2,1-3H3,(H3,36,38,42)
InChIKeyVPOBJXZTTNQBLC-UHFFFAOYSA-N
XLogP7.04
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296888) is [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cccc(CCC(C)C)c1-n1nc2c(c1-c1ccc(NC(N)=O)cc1)CN(c1ncc(C(F)(F)F)cc1F)CC2.
What is the InChIKey of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is VPOBJXZTTNQBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O/c1-18(2)7-8-20-6-4-5-19(3)27(20)41-28(21-9-11-23(12-10-21)38-30(36)42)24-17-40(14-13-26(24)39-41)29-25(32)15-22(16-37-29)31(33,34)35/h4-6,9-12,15-16,18H,7-8,13-14,17H2,1-3H3,(H3,36,38,42).
What are the key properties of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 580.63 g/mol, XLogP of 7.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(3-methylbutyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).