[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C32H29F8N5O — CID 139296255

IUPAC[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(C)(C)C2
InChIInChI=1S/C32H29F8N5O/c1-16-6-5-7-17(2)27(16)45-28(20-11-24(34)25(12-23(20)33)42-29(41)46)21-15-44(30(3,4)13-26(21)43-45)14-18-8-9-19(31(35,36)37)10-22(18)32(38,39)40/h5-12H,13-15H2,1-4H3,(H3,41,42,46)
InChIKeyTZYLQSRPCAWHMY-UHFFFAOYSA-N
MW651.60 g/mol
LogP8.30
Rot. Bonds5

About [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296255) has the molecular formula C32H29F8N5O and a molecular weight of 651.60 g/mol. Its IUPAC name is [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296255
Molecular FormulaC32H29F8N5O
Molecular Weight651.60 g/mol
Exact Mass651.22
IUPAC Name[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(C)(C)C2
InChIInChI=1S/C32H29F8N5O/c1-16-6-5-7-17(2)27(16)45-28(20-11-24(34)25(12-23(20)33)42-29(41)46)21-15-44(30(3,4)13-26(21)43-45)14-18-8-9-19(31(35,36)37)10-22(18)32(38,39)40/h5-12H,13-15H2,1-4H3,(H3,41,42,46)
InChIKeyTZYLQSRPCAWHMY-UHFFFAOYSA-N
XLogP8.30
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.60
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[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-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296255) is [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is Cc1cccc(C)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C(C)(C)C2.
What is the InChIKey of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is TZYLQSRPCAWHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F8N5O/c1-16-6-5-7-17(2)27(16)45-28(20-11-24(34)25(12-23(20)33)42-29(41)46)21-15-44(30(3,4)13-26(21)43-45)14-18-8-9-19(31(35,36)37)10-22(18)32(38,39)40/h5-12H,13-15H2,1-4H3,(H3,41,42,46).
What are the key properties of [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 651.60 g/mol, XLogP of 8.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-dimethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).