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

C31H32F4N6O2 — CID 139296548

IUPAC[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea
SMILESCc1cc(NC(N)=O)ccc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C31H32F4N6O2/c1-17(2)16-43-26-7-5-6-18(3)27(26)41-28(22-9-8-21(12-19(22)4)38-30(36)42)23-15-40(11-10-25(23)39-41)29-24(32)13-20(14-37-29)31(33,34)35/h5-9,12-14,17H,10-11,15-16H2,1-4H3,(H3,36,38,42)
InChIKeyWUPATNYHTHDDLT-UHFFFAOYSA-N
MW596.63 g/mol
LogP6.80
Rot. Bonds7

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

[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea (PubChem CID 139296548) has the molecular formula C31H32F4N6O2 and a molecular weight of 596.63 g/mol. Its IUPAC name is [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea.

Molecular Properties

Compound Name[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea
PubChem CID139296548
Molecular FormulaC31H32F4N6O2
Molecular Weight596.63 g/mol
Exact Mass596.25
IUPAC Name[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea
SMILESCc1cc(NC(N)=O)ccc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C31H32F4N6O2/c1-17(2)16-43-26-7-5-6-18(3)27(26)41-28(22-9-8-21(12-19(22)4)38-30(36)42)23-15-40(11-10-25(23)39-41)29-24(32)13-20(14-37-29)31(33,34)35/h5-9,12-14,17H,10-11,15-16H2,1-4H3,(H3,36,38,42)
InChIKeyWUPATNYHTHDDLT-UHFFFAOYSA-N
XLogP6.80
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.63
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea?
The IUPAC name of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea (CID 139296548) is [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea.
What is the SMILES notation for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea?
The canonical SMILES for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea is Cc1cc(NC(N)=O)ccc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(F)(F)F)cc1F)C2.
What is the InChIKey of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea?
The InChIKey is WUPATNYHTHDDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O2/c1-17(2)16-43-26-7-5-6-18(3)27(26)41-28(22-9-8-21(12-19(22)4)38-30(36)42)23-15-40(11-10-25(23)39-41)29-24(32)13-20(14-37-29)31(33,34)35/h5-9,12-14,17H,10-11,15-16H2,1-4H3,(H3,36,38,42).
What are the key properties of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea?
[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea has a molecular weight of 596.63 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-3-methylphenyl]urea is sourced from PubChem (CID 139296548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).