1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one

C48H50F2N4O4 — CID 143372954

IUPAC1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESC/N=C/c1ccc(C(OCC2CC2C2=NC2c2ccc([C@H](OCC3CC3)[C@@H](c3ccc(F)cc3)N3CCCC3=O)cc2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C48H50F2N4O4/c1-51-27-30-8-10-35(11-9-30)48(46(54-25-3-5-42(54)56)34-18-22-39(50)23-19-34)58-29-37-26-40(37)44-43(52-44)32-12-14-36(15-13-32)47(57-28-31-6-7-31)45(53-24-2-4-41(53)55)33-16-20-38(49)21-17-33/h8-23,27,31,37,40,43,45-48H,2-7,24-26,28-29H2,1H3/b51-27+/t37?,40?,43?,45-,46+,47+,48?/m1/s1
InChIKeyPIUBSNURQSICNS-XHBDKOPLSA-N
MW784.95 g/mol
LogP9.10
Rot. Bonds17

About 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one

1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 143372954) has the molecular formula C48H50F2N4O4 and a molecular weight of 784.95 g/mol. Its IUPAC name is 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID143372954
Molecular FormulaC48H50F2N4O4
Molecular Weight784.95 g/mol
Exact Mass784.38
IUPAC Name1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESC/N=C/c1ccc(C(OCC2CC2C2=NC2c2ccc([C@H](OCC3CC3)[C@@H](c3ccc(F)cc3)N3CCCC3=O)cc2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1
InChIInChI=1S/C48H50F2N4O4/c1-51-27-30-8-10-35(11-9-30)48(46(54-25-3-5-42(54)56)34-18-22-39(50)23-19-34)58-29-37-26-40(37)44-43(52-44)32-12-14-36(15-13-32)47(57-28-31-6-7-31)45(53-24-2-4-41(53)55)33-16-20-38(49)21-17-33/h8-23,27,31,37,40,43,45-48H,2-7,24-26,28-29H2,1H3/b51-27+/t37?,40?,43?,45-,46+,47+,48?/m1/s1
InChIKeyPIUBSNURQSICNS-XHBDKOPLSA-N
XLogP9.10
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.95
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one (CID 143372954) is 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one is C/N=C/c1ccc(C(OCC2CC2C2=NC2c2ccc([C@H](OCC3CC3)[C@@H](c3ccc(F)cc3)N3CCCC3=O)cc2)[C@H](c2ccc(F)cc2)N2CCCC2=O)cc1.
What is the InChIKey of 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is PIUBSNURQSICNS-XHBDKOPLSA-N. The full InChI is InChI=1S/C48H50F2N4O4/c1-51-27-30-8-10-35(11-9-30)48(46(54-25-3-5-42(54)56)34-18-22-39(50)23-19-34)58-29-37-26-40(37)44-43(52-44)32-12-14-36(15-13-32)47(57-28-31-6-7-31)45(53-24-2-4-41(53)55)33-16-20-38(49)21-17-33/h8-23,27,31,37,40,43,45-48H,2-7,24-26,28-29H2,1H3/b51-27+/t37?,40?,43?,45-,46+,47+,48?/m1/s1.
What are the key properties of 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 784.95 g/mol, XLogP of 9.10, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-[[2-[2-[4-[(1S,2R)-1-(cyclopropylmethoxy)-2-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)ethyl]phenyl]-2H-azirin-3-yl]cyclopropyl]methoxy]-1-(4-fluorophenyl)-2-[4-(methyliminomethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 143372954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).