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

C27H22F6N6O — CID 139296247

IUPAC[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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)cc1F)CC2
InChIInChI=1S/C27H22F6N6O/c1-13-4-3-5-14(2)23(13)39-24(16-9-19(29)22(10-18(16)28)36-26(34)40)17-12-38(7-6-21(17)37-39)25-20(30)8-15(11-35-25)27(31,32)33/h3-5,8-11H,6-7,12H2,1-2H3,(H3,34,36,40)
InChIKeyAKLCRBNFNZAGOA-UHFFFAOYSA-N
MW560.50 g/mol
LogP6.04
Rot. Bonds4

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

[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296247) has the molecular formula C27H22F6N6O and a molecular weight of 560.50 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296247
Molecular FormulaC27H22F6N6O
Molecular Weight560.50 g/mol
Exact Mass560.18
IUPAC Name[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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)cc1F)CC2
InChIInChI=1S/C27H22F6N6O/c1-13-4-3-5-14(2)23(13)39-24(16-9-19(29)22(10-18(16)28)36-26(34)40)17-12-38(7-6-21(17)37-39)25-20(30)8-15(11-35-25)27(31,32)33/h3-5,8-11H,6-7,12H2,1-2H3,(H3,34,36,40)
InChIKeyAKLCRBNFNZAGOA-UHFFFAOYSA-N
XLogP6.04
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296247) is [4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-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)cc1F)CC2.
What is the InChIKey of [4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is AKLCRBNFNZAGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N6O/c1-13-4-3-5-14(2)23(13)39-24(16-9-19(29)22(10-18(16)28)36-26(34)40)17-12-38(7-6-21(17)37-39)25-20(30)8-15(11-35-25)27(31,32)33/h3-5,8-11H,6-7,12H2,1-2H3,(H3,34,36,40).
What are the key properties of [4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 560.50 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenyl)-5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).