[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea

C27H25Cl2FN6O — CID 139296263

IUPAC[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
SMILESCc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1C)CCN(c1ncc(Cl)cc1Cl)C2
InChIInChI=1S/C27H25Cl2FN6O/c1-14-5-4-6-15(2)24(14)36-25(18-11-21(30)23(9-16(18)3)33-27(31)37)19-13-35(8-7-22(19)34-36)26-20(29)10-17(28)12-32-26/h4-6,9-12H,7-8,13H2,1-3H3,(H3,31,33,37)
InChIKeyBIJXBJDSYHHDPY-UHFFFAOYSA-N
MW539.44 g/mol
LogP6.36
Rot. Bonds4

About [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea

[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (PubChem CID 139296263) has the molecular formula C27H25Cl2FN6O and a molecular weight of 539.44 g/mol. Its IUPAC name is [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.

Molecular Properties

Compound Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
PubChem CID139296263
Molecular FormulaC27H25Cl2FN6O
Molecular Weight539.44 g/mol
Exact Mass538.15
IUPAC Name[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea
SMILESCc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1C)CCN(c1ncc(Cl)cc1Cl)C2
InChIInChI=1S/C27H25Cl2FN6O/c1-14-5-4-6-15(2)24(14)36-25(18-11-21(30)23(9-16(18)3)33-27(31)37)19-13-35(8-7-22(19)34-36)26-20(29)10-17(28)12-32-26/h4-6,9-12H,7-8,13H2,1-3H3,(H3,31,33,37)
InChIKeyBIJXBJDSYHHDPY-UHFFFAOYSA-N
XLogP6.36
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.44
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The IUPAC name of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea (CID 139296263) is [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea.
What is the SMILES notation for [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The canonical SMILES for [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is Cc1cc(NC(N)=O)c(F)cc1-c1c2c(nn1-c1c(C)cccc1C)CCN(c1ncc(Cl)cc1Cl)C2.
What is the InChIKey of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
The InChIKey is BIJXBJDSYHHDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2FN6O/c1-14-5-4-6-15(2)24(14)36-25(18-11-21(30)23(9-16(18)3)33-27(31)37)19-13-35(8-7-22(19)34-36)26-20(29)10-17(28)12-32-26/h4-6,9-12H,7-8,13H2,1-3H3,(H3,31,33,37).
What are the key properties of [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea?
[4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea has a molecular weight of 539.44 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,5-dichloro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2-fluoro-5-methylphenyl]urea is sourced from PubChem (CID 139296263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).