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

C29H35F2N5O2 — CID 138698568

IUPAC[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-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(C(=O)C(C)C)C(C)(C)C2
InChIInChI=1S/C29H35F2N5O2/c1-7-17-10-9-11-18(8-2)25(17)36-26(19-12-22(31)23(13-21(19)30)33-28(32)38)20-15-35(27(37)16(3)4)29(5,6)14-24(20)34-36/h9-13,16H,7-8,14-15H2,1-6H3,(H3,32,33,38)
InChIKeyXUGMCXNFRFTHSV-UHFFFAOYSA-N
MW523.63 g/mol
LogP5.75
Rot. Bonds6

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

[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea (PubChem CID 138698568) has the molecular formula C29H35F2N5O2 and a molecular weight of 523.63 g/mol. Its IUPAC name is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.

Molecular Properties

Compound Name[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea
PubChem CID138698568
Molecular FormulaC29H35F2N5O2
Molecular Weight523.63 g/mol
Exact Mass523.28
IUPAC Name[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-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(C(=O)C(C)C)C(C)(C)C2
InChIInChI=1S/C29H35F2N5O2/c1-7-17-10-9-11-18(8-2)25(17)36-26(19-12-22(31)23(13-21(19)30)33-28(32)38)20-15-35(27(37)16(3)4)29(5,6)14-24(20)34-36/h9-13,16H,7-8,14-15H2,1-6H3,(H3,32,33,38)
InChIKeyXUGMCXNFRFTHSV-UHFFFAOYSA-N
XLogP5.75
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645923
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645924
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
3,3,3-trifluoro-N-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2-methyl-3-phenylpropyl]propanamide
CID 73350834
1-tert-butyl-3-[(3S)-3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 73350835
n-({4-[3-(Trifluoromethyl)-4,5,6,7-tetrahydro-1h-indazol-1-yl]phenyl}methyl)propanamide
CID 50992932
N-[[4-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]phenyl]methyl]acetamide
CID 50992933
US9598423, Example 223
CID 118080376
US9598423, Example 242
CID 118085627
US9763922, Example 134
CID 121372859
US9763922, Example 133
CID 121372862

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The IUPAC name of [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) is [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea.
What is the SMILES notation for [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The canonical SMILES for [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-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(C(=O)C(C)C)C(C)(C)C2.
What is the InChIKey of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
The InChIKey is XUGMCXNFRFTHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N5O2/c1-7-17-10-9-11-18(8-2)25(17)36-26(19-12-22(31)23(13-21(19)30)33-28(32)38)20-15-35(27(37)16(3)4)29(5,6)14-24(20)34-36/h9-13,16H,7-8,14-15H2,1-6H3,(H3,32,33,38).
What are the key properties of [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea?
[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea has a molecular weight of 523.63 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4,7-dihydropyrazolo[4,3-c]pyridin-3-yl]-2,5-difluorophenyl]urea is sourced from PubChem (CID 138698568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).