3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

C29H29F2N5O3 — CID 137198123

IUPAC3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1=O
InChIInChI=1S/C29H29F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19,37H,4-5,12,15-16H2,1-3H3
InChIKeyCTOPJLZUODVITK-UHFFFAOYSA-N
MW533.58 g/mol
LogP4.37
Rot. Bonds6

About 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one

3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one (PubChem CID 137198123) has the molecular formula C29H29F2N5O3 and a molecular weight of 533.58 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
PubChem CID137198123
Molecular FormulaC29H29F2N5O3
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1=O
InChIInChI=1S/C29H29F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19,37H,4-5,12,15-16H2,1-3H3
InChIKeyCTOPJLZUODVITK-UHFFFAOYSA-N
XLogP4.37
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3R)-3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-(2,6-diethylphenyl)-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 140930129
3-(2,6-Diethylphenyl)-5-[3-(3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 137198078
3-(2,6-diethylphenyl)-5-[(3R)-3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 168287693
3-(2,6-diethylphenyl)-5-[(3R)-3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one
CID 168293355
3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125499
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1-methylpyrazol-3-yl)pyrazol-3-yl]-1H-pyrimidin-6-one
CID 71621262
N-[2-[3-(3,4-difluorophenyl)pyrazol-1-yl]ethyl]-N-ethyl-2-(4H-pyrimidin-3-yl)benzamide
CID 89857180
3-Acetyl-5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyrimidin-4-one
CID 91519411
5-[2-fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[(3R)-1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 117999254
3-[[1-(Cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-2-[2-fluoro-4-(1-methylindazol-5-yl)phenyl]-5,5-dimethylimidazol-4-one
CID 118125501
5-[2-Fluoro-4-[4-(2-methylpyrazol-3-yl)phenyl]phenyl]-6-[[1-(1-methylcyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4,6-diazaspiro[2.4]hept-4-en-7-one
CID 123206560
1-[4-[3-[(4,6-Difluoro-1-methylindazol-5-yl)methyl]-2-methyl-2,3-dihydroimidazo[1,2-b]pyridazin-6-yl]piperazin-1-yl]ethanone
CID 123526210

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The IUPAC name of 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one (CID 137198123) is 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The canonical SMILES for 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one is CCc1cccc(CC)c1-n1c(-c2ccn(C)n2)nc(O)c(C(=O)N2CCC(c3c(F)cccc3F)C2)c1=O.
What is the InChIKey of 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
The InChIKey is CTOPJLZUODVITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3/c1-4-17-8-6-9-18(5-2)25(17)36-26(22-13-14-34(3)33-22)32-27(37)24(29(36)39)28(38)35-15-12-19(16-35)23-20(30)10-7-11-21(23)31/h6-11,13-14,19,37H,4-5,12,15-16H2,1-3H3.
What are the key properties of 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one?
3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one has a molecular weight of 533.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-6-hydroxy-2-(1-methylpyrazol-3-yl)pyrimidin-4-one is sourced from PubChem (CID 137198123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).