ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

C35H32F2N4O4 — CID 136654983

IUPACethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)N[C@@H](C)c2ccncc2)c(F)c1)CCC3
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/h6-7,9-12,14-17,19-20,43H,3-5,8,13,18H2,1-2H3,(H,39,42)/t20-/m0/s1
InChIKeyQUCHASUZAZGQSX-FQEVSTJZSA-N
MW610.66 g/mol
LogP6.48
Rot. Bonds9

About ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate

ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (PubChem CID 136654983) has the molecular formula C35H32F2N4O4 and a molecular weight of 610.66 g/mol. Its IUPAC name is ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
PubChem CID136654983
Molecular FormulaC35H32F2N4O4
Molecular Weight610.66 g/mol
Exact Mass610.24
IUPAC Nameethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate
SMILESCCOC(=O)c1c(CCc2ccc(F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)N[C@@H](C)c2ccncc2)c(F)c1)CCC3
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/h6-7,9-12,14-17,19-20,43H,3-5,8,13,18H2,1-2H3,(H,39,42)/t20-/m0/s1
InChIKeyQUCHASUZAZGQSX-FQEVSTJZSA-N
XLogP6.48
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The IUPAC name of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate (CID 136654983) is ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The canonical SMILES for ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is CCOC(=O)c1c(CCc2ccc(F)cc2)nc2c3n(c(O)c2c1-c1ccc(C(=O)N[C@@H](C)c2ccncc2)c(F)c1)CCC3.
What is the InChIKey of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
The InChIKey is QUCHASUZAZGQSX-FQEVSTJZSA-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/h6-7,9-12,14-17,19-20,43H,3-5,8,13,18H2,1-2H3,(H,39,42)/t20-/m0/s1.
What are the key properties of ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate?
ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate has a molecular weight of 610.66 g/mol, XLogP of 6.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-fluorophenyl)ethyl]-4-[3-fluoro-4-[[(1S)-1-pyridin-4-ylethyl]carbamoyl]phenyl]-5-hydroxy-8,9-dihydro-7H-pyrido[2,3-a]pyrrolizine-3-carboxylate is sourced from PubChem (CID 136654983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).