ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

C35H32F2N4O4 — CID 86598177

IUPACethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)N[C@@H](C)c3ccncc3)c(F)c1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H32F2N4O4/c1-3-45-35(44)30-27(13-8-21-6-10-24(36)11-7-21)40-32-28-5-4-18-41(28)34(43)31(32)29(30)23-9-12-25(26(37)19-23)33(42)39-20(2)22-14-16-38-17-15-22/h6-7,9-12,14-17,19-20,28H,3-5,8,13,18H2,1-2H3,(H,39,42)/t20-,28-/m0/s1
InChIKeyWCTGDFULCFEXNY-MMTVBGGISA-N
MW610.66 g/mol
LogP6.17
Rot. Bonds9

About ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 86598177) has the molecular formula C35H32F2N4O4 and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID86598177
Molecular FormulaC35H32F2N4O4
Molecular Weight610.66 g/mol
Exact Mass610.24
IUPAC Nameethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)N[C@@H](C)c3ccncc3)c(F)c1)C(=O)N1CCC[C@@H]21
InChIInChI=1S/C35H32F2N4O4/c1-3-45-35(44)30-27(13-8-21-6-10-24(36)11-7-21)40-32-28-5-4-18-41(28)34(43)31(32)29(30)23-9-12-25(26(37)19-23)33(42)39-20(2)22-14-16-38-17-15-22/h6-7,9-12,14-17,19-20,28H,3-5,8,13,18H2,1-2H3,(H,39,42)/t20-,28-/m0/s1
InChIKeyWCTGDFULCFEXNY-MMTVBGGISA-N
XLogP6.17
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate with MolForge

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Related Compounds

Ethyl (9aS)-5-oxo-4-[4-({[(1S)-1-(4-pyridinyl)ethyl]amino}carbonyl)phenyl]-2-{2-[4-(trifluoromethyl)phenyl]ethyl}-7,8,9,9a-tetrahydro-5H-pyrido[2,3-a]pyrrolizine-3-carboxylate
CID 44532691
ethyl 4-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylpyrrolo[1,2-a]quinoxaline-2-carboxylate
CID 127033249
methyl 6-[[[(7S)-7-propan-2-yl-6-[[4-(trifluoromethyl)phenyl]methyl]-5,7-dihydropyrrolo[3,4-b]pyridine-3-carbonyl]amino]methyl]pyridine-3-carboxylate
CID 118282431
ethyl (9aS)-4-[4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]phenyl]-5-oxo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
CID 10290134
Ethyl 2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11585061
ethyl 4-[4-(2,3-dihydro-1H-inden-1-ylcarbamoyl)phenyl]-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11664418
Ethyl 2-(2-cyclohexylethyl)-4-[4-[(3,4-difluorophenyl)methylcarbamoyl]phenyl]-5-oxo-7-propan-2-yl-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 11721368
ethyl (9aS)-2-[(2,4-difluorophenyl)methyl]-4-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazin-2-yl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate
CID 18442008
5-Carbamoyl-2-[2-(4-fluoro-phenyl)-ethyl]-6-isobutyl-4-{4-[(pyridine-3-ylmethyl)-carbamoyl]-phenyl}-nicotinic acid ethyl ester
CID 24999908
Ethyl 5-carbamoyl-2-[2-(4-fluorophenyl)ethyl]-6-propyl-4-[4-(pyridin-3-ylmethylcarbamoyl)phenyl]pyridine-3-carboxylate
CID 24999910
methyl 4-[2-[[(2S)-2-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[[(3S)-3-[(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)methyl]-4,4-dimethylpentanoyl]amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoate
CID 58766794
ethyl (7S)-2-[2-(4-fluorophenyl)ethyl]-5-oxo-7-propan-2-yl-4-(4-prop-2-enoxycarbonylphenyl)-6,7-dihydropyrrolo[3,4-b]pyridine-3-carboxylate
CID 58856324

Frequently Asked Questions

What is the IUPAC name of ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate (CID 86598177) is ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc2c(c1-c1ccc(C(=O)N[C@@H](C)c3ccncc3)c(F)c1)C(=O)N1CCC[C@@H]21.
What is the InChIKey of ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is WCTGDFULCFEXNY-MMTVBGGISA-N. The full InChI is InChI=1S/C35H32F2N4O4/c1-3-45-35(44)30-27(13-8-21-6-10-24(36)11-7-21)40-32-28-5-4-18-41(28)34(43)31(32)29(30)23-9-12-25(26(37)19-23)33(42)39-20(2)22-14-16-38-17-15-22/h6-7,9-12,14-17,19-20,28H,3-5,8,13,18H2,1-2H3,(H,39,42)/t20-,28-/m0/s1.
What are the key properties of ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 610.66 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9aS)-2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-oxo-7,8,9,9a-tetrahydropyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 86598177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).