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

C31H39F2N5O — CID 139296244

IUPAC[4-[5-(cyclopentylmethyl)-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(CC1CCCC1)C(C)(C)C2
InChIInChI=1S/C31H39F2N5O/c1-5-20-12-9-13-21(6-2)28(20)38-29(22-14-25(33)26(15-24(22)32)35-30(34)39)23-18-37(17-19-10-7-8-11-19)31(3,4)16-27(23)36-38/h9,12-15,19H,5-8,10-11,16-18H2,1-4H3,(H3,34,35,39)
InChIKeyZCQFQJLBQTUXPB-UHFFFAOYSA-N
MW535.68 g/mol
LogP6.76
Rot. Bonds7

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

[4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 139296244) has the molecular formula C31H39F2N5O and a molecular weight of 535.68 g/mol. Its IUPAC name is [4-[5-(cyclopentylmethyl)-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-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID139296244
Molecular FormulaC31H39F2N5O
Molecular Weight535.68 g/mol
Exact Mass535.31
IUPAC Name[4-[5-(cyclopentylmethyl)-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(CC1CCCC1)C(C)(C)C2
InChIInChI=1S/C31H39F2N5O/c1-5-20-12-9-13-21(6-2)28(20)38-29(22-14-25(33)26(15-24(22)32)35-30(34)39)23-18-37(17-19-10-7-8-11-19)31(3,4)16-27(23)36-38/h9,12-15,19H,5-8,10-11,16-18H2,1-4H3,(H3,34,35,39)
InChIKeyZCQFQJLBQTUXPB-UHFFFAOYSA-N
XLogP6.76
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.68
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[5-(cyclopentylmethyl)-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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Related Compounds

1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]urea
CID 24936313
N-[4-(2,7,9-trimethyl-5,6-dihydropyrazolo[1,5-c]quinazolin-5-yl)phenyl]acetamide
CID 3158722
3-[[1-(4-Fluorophenyl)indazol-5-yl]methyl]-1,1-dipropylurea
CID 45268404
1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 73350835
[4-[2-(2,6-diethylphenyl)-5-(2-hydroxy-2-methyl-1-phenylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 138698524
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluoroaniline
CID 138698525
[4-[2-(2,6-diethylphenyl)-5-(2-methylbutan-2-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 138698532
N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]formamide
CID 138698539
[4-[5-[[2,4-Bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 138698545
N-[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]acetamide
CID 138698562
[4-[2-(2,6-Diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 138698568
[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
CID 139296228

Frequently Asked Questions

What is the IUPAC name of [4-[5-(cyclopentylmethyl)-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-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (CID 139296244) is [4-[5-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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-(cyclopentylmethyl)-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(CC1CCCC1)C(C)(C)C2.
What is the InChIKey of [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is ZCQFQJLBQTUXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F2N5O/c1-5-20-12-9-13-21(6-2)28(20)38-29(22-14-25(33)26(15-24(22)32)35-30(34)39)23-18-37(17-19-10-7-8-11-19)31(3,4)16-27(23)36-38/h9,12-15,19H,5-8,10-11,16-18H2,1-4H3,(H3,34,35,39).
What are the key properties of [4-[5-(cyclopentylmethyl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[5-(cyclopentylmethyl)-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 535.68 g/mol, XLogP of 6.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(cyclopentylmethyl)-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 139296244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).