2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid

C33H31F3N4O6 — CID 123172427

IUPAC2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C1=NCC(NC(=O)c2ccccc2C(=O)O)C=C1c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C33H31F3N4O6/c1-33(2,3)46-32(45)40-27(12-17-10-19(34)14-20(35)11-17)28-24(18-8-9-26(36)25(13-18)29(37)41)15-21(16-38-28)39-30(42)22-6-4-5-7-23(22)31(43)44/h4-11,13-15,21,27H,12,16H2,1-3H3,(H2,37,41)(H,39,42)(H,40,45)(H,43,44)
InChIKeyMSDRMRNERYVMBF-UHFFFAOYSA-N
MW636.63 g/mol
LogP4.67
Rot. Bonds9

About 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid

2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid (PubChem CID 123172427) has the molecular formula C33H31F3N4O6 and a molecular weight of 636.63 g/mol. Its IUPAC name is 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid
PubChem CID123172427
Molecular FormulaC33H31F3N4O6
Molecular Weight636.63 g/mol
Exact Mass636.22
IUPAC Name2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C1=NCC(NC(=O)c2ccccc2C(=O)O)C=C1c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C33H31F3N4O6/c1-33(2,3)46-32(45)40-27(12-17-10-19(34)14-20(35)11-17)28-24(18-8-9-26(36)25(13-18)29(37)41)15-21(16-38-28)39-30(42)22-6-4-5-7-23(22)31(43)44/h4-11,13-15,21,27H,12,16H2,1-3H3,(H2,37,41)(H,39,42)(H,40,45)(H,43,44)
InChIKeyMSDRMRNERYVMBF-UHFFFAOYSA-N
XLogP4.67
TPSA160.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.63
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid 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

2-[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]phenyl]methylcarbamoyl]benzoic acid
CID 58762167
2-[[2-[[1-[[1-[[2-[(2-Amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]carbamoyl]-3-ethenyl-6-fluorobenzoic acid
CID 142110577
2-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoic acid
CID 148691321
5-[4-Carboxy-3-[[1-(4-carboxyphenyl)-2,2,2-trifluoroethyl]carbamoyl]phenyl]-2-[[4-(2-oxopropyl)phenyl]methylcarbamoyl]benzoic acid
CID 160009450
3-[2-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]ethyl]benzoic acid
CID 160125000
methyl 3-[3-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]propyl]benzoate
CID 161457910
4-[2-[[3-fluoro-2-[3-(4-fluorophenyl)-2H-pyrrol-5-yl]benzoyl]amino]ethyl]benzoic acid
CID 161910970
3-[2-[[2-[1-Amino-3-(4-fluorocyclohexa-1,5-dien-1-yl)-3-iminoprop-1-enyl]-3-fluorobenzoyl]amino]ethyl]benzoic acid
CID 173755624
3'-[(2-tert-Butoxycarbonylamino-propionylamino)-methyl]-biphenyl-2-carboxylic acid
CID 69455549
2-(1-Aminoethyl)-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one;2-[1-[7-fluoro-3-(3-fluorophenyl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]ethylcarbamoyl]benzoic acid
CID 161812214
N-[2-amino-1-(2,3-difluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;tert-butyl N-[2-amino-2-(2,3-difluorophenyl)ethyl]carbamate;tert-butyl N-[2-(2,3-difluorophenyl)-2-[[3-(3-fluoro-1H-isoindol-5-yl)benzoyl]amino]ethyl]carbamate;3-(3-carbonofluorimidoyl-4-methylphenyl)benzoic acid
CID 163485097
2-[[(1S,2S)-2-amino-1,2-diphenylethyl]carbamoyl]benzoic acid
CID 101966448

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid (CID 123172427) is 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)C1=NCC(NC(=O)c2ccccc2C(=O)O)C=C1c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid?
The InChIKey is MSDRMRNERYVMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O6/c1-33(2,3)46-32(45)40-27(12-17-10-19(34)14-20(35)11-17)28-24(18-8-9-26(36)25(13-18)29(37)41)15-21(16-38-28)39-30(42)22-6-4-5-7-23(22)31(43)44/h4-11,13-15,21,27H,12,16H2,1-3H3,(H2,37,41)(H,39,42)(H,40,45)(H,43,44).
What are the key properties of 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid?
2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid has a molecular weight of 636.63 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-carbamoyl-4-fluorophenyl)-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydropyridin-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 123172427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).