ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

C34H32Cl2FN5O6 — CID 167338484

IUPACethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN([C@H]2CCc3cc(-c4ccc(F)c(-c5cccc(NC(=O)c6cn(C)c(=O)n(C)c6=O)c5Cl)c4Cl)nc(OC)c32)C1
InChIInChI=1S/C34H32Cl2FN5O6/c1-5-48-33(45)18-14-42(15-18)25-12-9-17-13-24(39-31(47-4)26(17)25)19-10-11-22(37)27(29(19)36)20-7-6-8-23(28(20)35)38-30(43)21-16-40(2)34(46)41(3)32(21)44/h6-8,10-11,13,16,18,25H,5,9,12,14-15H2,1-4H3,(H,38,43)/t25-/m0/s1
InChIKeyNWBNPNLDVGXGRT-VWLOTQADSA-N
MW696.56 g/mol
LogP5.00
Rot. Bonds8

About ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate

ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (PubChem CID 167338484) has the molecular formula C34H32Cl2FN5O6 and a molecular weight of 696.56 g/mol. Its IUPAC name is ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
PubChem CID167338484
Molecular FormulaC34H32Cl2FN5O6
Molecular Weight696.56 g/mol
Exact Mass695.17
IUPAC Nameethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
SMILESCCOC(=O)C1CN([C@H]2CCc3cc(-c4ccc(F)c(-c5cccc(NC(=O)c6cn(C)c(=O)n(C)c6=O)c5Cl)c4Cl)nc(OC)c32)C1
InChIInChI=1S/C34H32Cl2FN5O6/c1-5-48-33(45)18-14-42(15-18)25-12-9-17-13-24(39-31(47-4)26(17)25)19-10-11-22(37)27(29(19)36)20-7-6-8-23(28(20)35)38-30(43)21-16-40(2)34(46)41(3)32(21)44/h6-8,10-11,13,16,18,25H,5,9,12,14-15H2,1-4H3,(H,38,43)/t25-/m0/s1
InChIKeyNWBNPNLDVGXGRT-VWLOTQADSA-N
XLogP5.00
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(7R)-3-[2-chloro-4-fluoro-3-[2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
CID 167337969
N-[2-chloro-3-[2-chloro-3-[(7S)-1-methoxy-7-[3-(methylsulfonylcarbamoyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167337928
N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[3-(methylsulfonylcarbamoyl)azetidin-1-yl]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338627
ethyl 1-[3-[2-chloro-3-[3-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carbonyl)amino]-6-fluoro-2-methylphenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
CID 167338233
ethyl 1-[(7S)-3-[2-chloro-4-fluoro-3-[6-fluoro-2-methyl-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate
CID 167338568
N-[3-[2-chloro-3-[(7S)-1-methoxy-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 177340341
N-[3-[3-[7-[(2-amino-2-oxoethyl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-chlorophenyl]-2-chlorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 171736691
N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338022
N-[2-chloro-3-[3-[1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338446
N-[3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-4-fluoro-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338631
N-[2-chloro-3-[2-chloro-6-fluoro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-2,4-dimethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 167338036
N-[3-[2-chloro-3-[(7S)-1-methoxy-7-(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-fluorophenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338665

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The IUPAC name of ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate (CID 167338484) is ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The canonical SMILES for ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is CCOC(=O)C1CN([C@H]2CCc3cc(-c4ccc(F)c(-c5cccc(NC(=O)c6cn(C)c(=O)n(C)c6=O)c5Cl)c4Cl)nc(OC)c32)C1.
What is the InChIKey of ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
The InChIKey is NWBNPNLDVGXGRT-VWLOTQADSA-N. The full InChI is InChI=1S/C34H32Cl2FN5O6/c1-5-48-33(45)18-14-42(15-18)25-12-9-17-13-24(39-31(47-4)26(17)25)19-10-11-22(37)27(29(19)36)20-7-6-8-23(28(20)35)38-30(43)21-16-40(2)34(46)41(3)32(21)44/h6-8,10-11,13,16,18,25H,5,9,12,14-15H2,1-4H3,(H,38,43)/t25-/m0/s1.
What are the key properties of ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate?
ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate has a molecular weight of 696.56 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(7S)-3-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]-4-fluorophenyl]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]azetidine-3-carboxylate is sourced from PubChem (CID 167338484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).