N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide

C31H31ClFN5O5 — CID 155379378

IUPACN-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4=CNC(=O)N(C)C4O)c3C)c2Cl)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C31H31ClFN5O5/c1-16-19(6-5-9-25(16)37-29(40)23-15-36-31(42)38(2)30(23)41)21-8-4-7-20(28(21)32)17-10-24(33)22(26(11-17)43-3)14-34-18-12-27(39)35-13-18/h4-11,15,18,30,34,41H,12-14H2,1-3H3,(H,35,39)(H,36,42)(H,37,40)/t18-,30?/m0/s1
InChIKeyGGFGCXLCFONVOE-RZQQEOIVSA-N
MW608.07 g/mol
LogP3.90
Rot. Bonds8

About N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide

N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide (PubChem CID 155379378) has the molecular formula C31H31ClFN5O5 and a molecular weight of 608.07 g/mol. Its IUPAC name is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
PubChem CID155379378
Molecular FormulaC31H31ClFN5O5
Molecular Weight608.07 g/mol
Exact Mass607.20
IUPAC NameN-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)C4=CNC(=O)N(C)C4O)c3C)c2Cl)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C31H31ClFN5O5/c1-16-19(6-5-9-25(16)37-29(40)23-15-36-31(42)38(2)30(23)41)21-8-4-7-20(28(21)32)17-10-24(33)22(26(11-17)43-3)14-34-18-12-27(39)35-13-18/h4-11,15,18,30,34,41H,12-14H2,1-3H3,(H,35,39)(H,36,42)(H,37,40)/t18-,30?/m0/s1
InChIKeyGGFGCXLCFONVOE-RZQQEOIVSA-N
XLogP3.90
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.07
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]phenyl]-2-methylphenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide
CID 155379299
N-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-carboxamide
CID 164514899
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379389
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379451
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288636
8-[3-[3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]-2-methylphenyl]-2-methylanilino]-2-methyl-3,4-dihydro-2,7-naphthyridin-1-one
CID 155379306
N-[3-[2-fluoro-3-[3-fluoro-5-methoxy-4-[[[(3R)-6-oxopiperidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514779
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164515023
N-[3-[2-chloro-3-[3-fluoro-4-[[[(1S,2R)-2-hydroxycyclopentyl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164514983
N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-oxan-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-carboxamide
CID 164515010
N-[2-chloro-3-[2-chloro-3-[3-fluoro-5-methoxy-4-[(propan-2-ylamino)methyl]phenyl]phenyl]phenyl]-2-hydroxy-1,3-dimethyl-4-oxo-2H-pyrimidine-5-carboxamide
CID 155379593
N-[2-chloro-3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288666

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
The IUPAC name of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide (CID 155379378) is N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)C4=CNC(=O)N(C)C4O)c3C)c2Cl)cc(F)c1CN[C@@H]1CNC(=O)C1.
What is the InChIKey of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
The InChIKey is GGFGCXLCFONVOE-RZQQEOIVSA-N. The full InChI is InChI=1S/C31H31ClFN5O5/c1-16-19(6-5-9-25(16)37-29(40)23-15-36-31(42)38(2)30(23)41)21-8-4-7-20(28(21)32)17-10-24(33)22(26(11-17)43-3)14-34-18-12-27(39)35-13-18/h4-11,15,18,30,34,41H,12-14H2,1-3H3,(H,35,39)(H,36,42)(H,37,40)/t18-,30?/m0/s1.
What are the key properties of N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide?
N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide has a molecular weight of 608.07 g/mol, XLogP of 3.90, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-chloro-3-[3-fluoro-5-methoxy-4-[[[(3S)-5-oxopyrrolidin-3-yl]amino]methyl]phenyl]phenyl]-2-methylphenyl]-4-hydroxy-3-methyl-2-oxo-1,4-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 155379378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).