ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate

C38H35FN6O4 — CID 142589745

IUPACethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(C(Cc3ccc4cccnc4n3)Cc3ccc4cccnc4n3)cc2C1=O
InChIInChI=1S/C38H35FN6O4/c1-3-49-35(46)22-32(26-10-13-34(48-2)31(39)20-26)45-17-16-44-23-28(21-33(44)38(45)47)27(18-29-11-8-24-6-4-14-40-36(24)42-29)19-30-12-9-25-7-5-15-41-37(25)43-30/h4-15,20-21,23,27,32H,3,16-19,22H2,1-2H3/t32-/m0/s1
InChIKeyYYPVWTCRAHBEHK-YTTGMZPUSA-N
MW658.73 g/mol
LogP6.24
Rot. Bonds11

About ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate

ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate (PubChem CID 142589745) has the molecular formula C38H35FN6O4 and a molecular weight of 658.73 g/mol. Its IUPAC name is ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate
PubChem CID142589745
Molecular FormulaC38H35FN6O4
Molecular Weight658.73 g/mol
Exact Mass658.27
IUPAC Nameethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate
SMILESCCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(C(Cc3ccc4cccnc4n3)Cc3ccc4cccnc4n3)cc2C1=O
InChIInChI=1S/C38H35FN6O4/c1-3-49-35(46)22-32(26-10-13-34(48-2)31(39)20-26)45-17-16-44-23-28(21-33(44)38(45)47)27(18-29-11-8-24-6-4-14-40-36(24)42-29)19-30-12-9-25-7-5-15-41-37(25)43-30/h4-15,20-21,23,27,32H,3,16-19,22H2,1-2H3/t32-/m0/s1
InChIKeyYYPVWTCRAHBEHK-YTTGMZPUSA-N
XLogP6.24
TPSA112.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.73
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate 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 ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate (CID 142589745) is ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate is CCOC(=O)C[C@@H](c1ccc(OC)c(F)c1)N1CCn2cc(C(Cc3ccc4cccnc4n3)Cc3ccc4cccnc4n3)cc2C1=O.
What is the InChIKey of ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate?
The InChIKey is YYPVWTCRAHBEHK-YTTGMZPUSA-N. The full InChI is InChI=1S/C38H35FN6O4/c1-3-49-35(46)22-32(26-10-13-34(48-2)31(39)20-26)45-17-16-44-23-28(21-33(44)38(45)47)27(18-29-11-8-24-6-4-14-40-36(24)42-29)19-30-12-9-25-7-5-15-41-37(25)43-30/h4-15,20-21,23,27,32H,3,16-19,22H2,1-2H3/t32-/m0/s1.
What are the key properties of ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate?
ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate has a molecular weight of 658.73 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[7-[1,3-bis(1,8-naphthyridin-2-yl)propan-2-yl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazin-2-yl]-3-(3-fluoro-4-methoxyphenyl)propanoate is sourced from PubChem (CID 142589745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).