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

C26H22F5N7O — CID 139296856

IUPAC[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-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(C(F)(F)F)cn1)CC2
InChIInChI=1S/C26H22F5N7O/c1-13-4-3-5-14(2)22(13)38-23(16-8-19(28)21(9-18(16)27)35-24(32)39)17-12-37(7-6-20(17)36-38)25-33-10-15(11-34-25)26(29,30)31/h3-5,8-11H,6-7,12H2,1-2H3,(H3,32,35,39)
InChIKeyCJCFJNQLUPFZHY-UHFFFAOYSA-N
MW543.50 g/mol
LogP5.30
Rot. Bonds4

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

[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296856) has the molecular formula C26H22F5N7O and a molecular weight of 543.50 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296856
Molecular FormulaC26H22F5N7O
Molecular Weight543.50 g/mol
Exact Mass543.18
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-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(C(F)(F)F)cn1)CC2
InChIInChI=1S/C26H22F5N7O/c1-13-4-3-5-14(2)22(13)38-23(16-8-19(28)21(9-18(16)27)35-24(32)39)17-12-37(7-6-20(17)36-38)25-33-10-15(11-34-25)26(29,30)31/h3-5,8-11H,6-7,12H2,1-2H3,(H3,32,35,39)
InChIKeyCJCFJNQLUPFZHY-UHFFFAOYSA-N
XLogP5.30
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-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-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296856) is [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-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(C(F)(F)F)cn1)CC2.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is CJCFJNQLUPFZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5N7O/c1-13-4-3-5-14(2)22(13)38-23(16-8-19(28)21(9-18(16)27)35-24(32)39)17-12-37(7-6-20(17)36-38)25-33-10-15(11-34-25)26(29,30)31/h3-5,8-11H,6-7,12H2,1-2H3,(H3,32,35,39).
What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 543.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-5-[5-(trifluoromethyl)pyrimidin-2-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).