[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]-2-methoxyphenyl]urea

C31H32F4N6O3 — CID 139296341

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]-2-methoxyphenyl]urea
SMILESCOc1cc(-c2c3c(nn2-c2c(C)cccc2OCC(C)C)CCN(c2ncc(C(F)(F)F)cc2F)C3)ccc1NC(N)=O
InChIInChI=1S/C31H32F4N6O3/c1-17(2)16-44-25-7-5-6-18(3)27(25)41-28(19-8-9-24(38-30(36)42)26(12-19)43-4)21-15-40(11-10-23(21)39-41)29-22(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)
InChIKeyJHYAMEMWCCZUBF-UHFFFAOYSA-N
MW612.63 g/mol
LogP6.50
Rot. Bonds8

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]-2-methoxyphenyl]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]-2-methoxyphenyl]urea (PubChem CID 139296341) has the molecular formula C31H32F4N6O3 and a molecular weight of 612.63 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]-2-methoxyphenyl]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]-2-methoxyphenyl]urea
PubChem CID139296341
Molecular FormulaC31H32F4N6O3
Molecular Weight612.63 g/mol
Exact Mass612.25
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]-2-methoxyphenyl]urea
SMILESCOc1cc(-c2c3c(nn2-c2c(C)cccc2OCC(C)C)CCN(c2ncc(C(F)(F)F)cc2F)C3)ccc1NC(N)=O
InChIInChI=1S/C31H32F4N6O3/c1-17(2)16-44-25-7-5-6-18(3)27(25)41-28(19-8-9-24(38-30(36)42)26(12-19)43-4)21-15-40(11-10-23(21)39-41)29-22(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)
InChIKeyJHYAMEMWCCZUBF-UHFFFAOYSA-N
XLogP6.50
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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]-2-methoxyphenyl]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]-2-methoxyphenyl]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]-2-methoxyphenyl]urea (CID 139296341) 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]-2-methoxyphenyl]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]-2-methoxyphenyl]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]-2-methoxyphenyl]urea is COc1cc(-c2c3c(nn2-c2c(C)cccc2OCC(C)C)CCN(c2ncc(C(F)(F)F)cc2F)C3)ccc1NC(N)=O.
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]-2-methoxyphenyl]urea?
The InChIKey is JHYAMEMWCCZUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O3/c1-17(2)16-44-25-7-5-6-18(3)27(25)41-28(19-8-9-24(38-30(36)42)26(12-19)43-4)21-15-40(11-10-23(21)39-41)29-22(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]-2-methoxyphenyl]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]-2-methoxyphenyl]urea has a molecular weight of 612.63 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2-methoxyphenyl]urea is sourced from PubChem (CID 139296341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).