[2-fluoro-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]-5-methylphenyl]urea

C31H31F5N6O2 — CID 139296245

IUPAC[2-fluoro-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]-5-methylphenyl]urea
SMILESCc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C31H31F5N6O2/c1-16(2)15-44-26-7-5-6-17(3)27(26)42-28(20-12-22(32)25(10-18(20)4)39-30(37)43)21-14-41(9-8-24(21)40-42)29-23(33)11-19(13-38-29)31(34,35)36/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,37,39,43)
InChIKeyHUENLYVJTQTEBN-UHFFFAOYSA-N
MW614.62 g/mol
LogP6.94
Rot. Bonds7

About [2-fluoro-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]-5-methylphenyl]urea

[2-fluoro-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]-5-methylphenyl]urea (PubChem CID 139296245) has the molecular formula C31H31F5N6O2 and a molecular weight of 614.62 g/mol. Its IUPAC name is [2-fluoro-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]-5-methylphenyl]urea.

Molecular Properties

Compound Name[2-fluoro-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]-5-methylphenyl]urea
PubChem CID139296245
Molecular FormulaC31H31F5N6O2
Molecular Weight614.62 g/mol
Exact Mass614.24
IUPAC Name[2-fluoro-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]-5-methylphenyl]urea
SMILESCc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C31H31F5N6O2/c1-16(2)15-44-26-7-5-6-17(3)27(26)42-28(20-12-22(32)25(10-18(20)4)39-30(37)43)21-14-41(9-8-24(21)40-42)29-23(33)11-19(13-38-29)31(34,35)36/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,37,39,43)
InChIKeyHUENLYVJTQTEBN-UHFFFAOYSA-N
XLogP6.94
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.62
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-fluoro-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]-5-methylphenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-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]-5-methylphenyl]urea?
The IUPAC name of [2-fluoro-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]-5-methylphenyl]urea (CID 139296245) is [2-fluoro-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]-5-methylphenyl]urea.
What is the SMILES notation for [2-fluoro-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]-5-methylphenyl]urea?
The canonical SMILES for [2-fluoro-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]-5-methylphenyl]urea is Cc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1OCC(C)C)CCN(c1ncc(C(F)(F)F)cc1F)C2.
What is the InChIKey of [2-fluoro-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]-5-methylphenyl]urea?
The InChIKey is HUENLYVJTQTEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5N6O2/c1-16(2)15-44-26-7-5-6-17(3)27(26)42-28(20-12-22(32)25(10-18(20)4)39-30(37)43)21-14-41(9-8-24(21)40-42)29-23(33)11-19(13-38-29)31(34,35)36/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H3,37,39,43).
What are the key properties of [2-fluoro-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]-5-methylphenyl]urea?
[2-fluoro-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]-5-methylphenyl]urea has a molecular weight of 614.62 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-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]-5-methylphenyl]urea is sourced from PubChem (CID 139296245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).