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

C26H22ClF3N6O — CID 139296723

IUPAC[4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1F)CC2
InChIInChI=1S/C26H22ClF3N6O/c1-13-4-3-5-14(2)23(13)36-24(16-9-19(29)22(10-18(16)28)33-26(31)37)17-12-35(7-6-21(17)34-36)25-20(30)8-15(27)11-32-25/h3-5,8-11H,6-7,12H2,1-2H3,(H3,31,33,37)
InChIKeyNDIUTPIXSOWMQP-UHFFFAOYSA-N
MW526.95 g/mol
LogP5.68
Rot. Bonds4

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

[4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296723) has the molecular formula C26H22ClF3N6O and a molecular weight of 526.95 g/mol. Its IUPAC name is [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296723
Molecular FormulaC26H22ClF3N6O
Molecular Weight526.95 g/mol
Exact Mass526.15
IUPAC Name[4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1F)CC2
InChIInChI=1S/C26H22ClF3N6O/c1-13-4-3-5-14(2)23(13)36-24(16-9-19(29)22(10-18(16)28)33-26(31)37)17-12-35(7-6-21(17)34-36)25-20(30)8-15(27)11-32-25/h3-5,8-11H,6-7,12H2,1-2H3,(H3,31,33,37)
InChIKeyNDIUTPIXSOWMQP-UHFFFAOYSA-N
XLogP5.68
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296723) is [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(c1ncc(Cl)cc1F)CC2.
What is the InChIKey of [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is NDIUTPIXSOWMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N6O/c1-13-4-3-5-14(2)23(13)36-24(16-9-19(29)22(10-18(16)28)33-26(31)37)17-12-35(7-6-21(17)34-36)25-20(30)8-15(27)11-32-25/h3-5,8-11H,6-7,12H2,1-2H3,(H3,31,33,37).
What are the key properties of [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 526.95 g/mol, XLogP of 5.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(5-chloro-3-fluoro-2-pyridinyl)-2-(2,6-dimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).