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

C28H26F4N6O — CID 139296745

IUPAC[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cc(C)c(-n2nc3c(c2-c2ccc(NC(N)=O)cc2)CN(c2ncc(C(F)(F)F)cc2F)CC3)c(C)c1
InChIInChI=1S/C28H26F4N6O/c1-15-10-16(2)24(17(3)11-15)38-25(18-4-6-20(7-5-18)35-27(33)39)21-14-37(9-8-23(21)36-38)26-22(29)12-19(13-34-26)28(30,31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H3,33,35,39)
InChIKeyALBFWYOSQSIGRZ-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.07
Rot. Bonds4

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

[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296745) has the molecular formula C28H26F4N6O and a molecular weight of 538.55 g/mol. Its IUPAC name is [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

Compound Name[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
PubChem CID139296745
Molecular FormulaC28H26F4N6O
Molecular Weight538.55 g/mol
Exact Mass538.21
IUPAC Name[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
SMILESCc1cc(C)c(-n2nc3c(c2-c2ccc(NC(N)=O)cc2)CN(c2ncc(C(F)(F)F)cc2F)CC3)c(C)c1
InChIInChI=1S/C28H26F4N6O/c1-15-10-16(2)24(17(3)11-15)38-25(18-4-6-20(7-5-18)35-27(33)39)21-14-37(9-8-23(21)36-38)26-22(29)12-19(13-34-26)28(30,31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H3,33,35,39)
InChIKeyALBFWYOSQSIGRZ-UHFFFAOYSA-N
XLogP6.07
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The IUPAC name of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296745) is [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.
What is the SMILES notation for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The canonical SMILES for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1cc(C)c(-n2nc3c(c2-c2ccc(NC(N)=O)cc2)CN(c2ncc(C(F)(F)F)cc2F)CC3)c(C)c1.
What is the InChIKey of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
The InChIKey is ALBFWYOSQSIGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F4N6O/c1-15-10-16(2)24(17(3)11-15)38-25(18-4-6-20(7-5-18)35-27(33)39)21-14-37(9-8-23(21)36-38)26-22(29)12-19(13-34-26)28(30,31)32/h4-7,10-13H,8-9,14H2,1-3H3,(H3,33,35,39).
What are the key properties of [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?
[4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 538.55 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4,6-trimethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).