[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

C32H34ClF2N5O — CID 139296235

IUPAC[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccccc1Cl)C(C)(C)C2
InChIInChI=1S/C32H34ClF2N5O/c1-5-19-11-9-12-20(6-2)29(19)40-30(22-14-26(35)27(15-25(22)34)37-31(36)41)23-18-39(32(3,4)16-28(23)38-40)17-21-10-7-8-13-24(21)33/h7-15H,5-6,16-18H2,1-4H3,(H3,36,37,41)
InChIKeyHRCDZCGGNZILPJ-UHFFFAOYSA-N
MW578.11 g/mol
LogP7.42
Rot. Bonds7

About [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea

[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296235) has the molecular formula C32H34ClF2N5O and a molecular weight of 578.11 g/mol. Its IUPAC name is [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296235
Molecular FormulaC32H34ClF2N5O
Molecular Weight578.11 g/mol
Exact Mass577.24
IUPAC Name[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccccc1Cl)C(C)(C)C2
InChIInChI=1S/C32H34ClF2N5O/c1-5-19-11-9-12-20(6-2)29(19)40-30(22-14-26(35)27(15-25(22)34)37-31(36)41)23-18-39(32(3,4)16-28(23)38-40)17-21-10-7-8-13-24(21)33/h7-15H,5-6,16-18H2,1-4H3,(H3,36,37,41)
InChIKeyHRCDZCGGNZILPJ-UHFFFAOYSA-N
XLogP7.42
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.11
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-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-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296235) is [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-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-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccccc1Cl)C(C)(C)C2.
What is the InChIKey of [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is HRCDZCGGNZILPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N5O/c1-5-19-11-9-12-20(6-2)29(19)40-30(22-14-26(35)27(15-25(22)34)37-31(36)41)23-18-39(32(3,4)16-28(23)38-40)17-21-10-7-8-13-24(21)33/h7-15H,5-6,16-18H2,1-4H3,(H3,36,37,41).
What are the key properties of [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 578.11 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(2-chlorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 139296235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).