(4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one

C32H28ClFN6O2 — CID 155288492

IUPAC(4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C32H28ClFN6O2/c1-18-21(19-13-25(34)24(28(14-19)42-2)17-38-20-15-29(41)39-16-20)5-3-6-22(18)23-7-4-8-26(30(23)33)40-32-31-27(9-10-37-32)35-11-12-36-31/h3-14,20,38H,15-17H2,1-2H3,(H,37,40)(H,39,41)/t20-/m0/s1
InChIKeyFYXFDJSHNQBDHV-FQEVSTJZSA-N
MW583.07 g/mol
LogP6.19
Rot. Bonds8

About (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one

(4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one (PubChem CID 155288492) has the molecular formula C32H28ClFN6O2 and a molecular weight of 583.07 g/mol. Its IUPAC name is (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one
PubChem CID155288492
Molecular FormulaC32H28ClFN6O2
Molecular Weight583.07 g/mol
Exact Mass582.19
IUPAC Name(4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1
InChIInChI=1S/C32H28ClFN6O2/c1-18-21(19-13-25(34)24(28(14-19)42-2)17-38-20-15-29(41)39-16-20)5-3-6-22(18)23-7-4-8-26(30(23)33)40-32-31-27(9-10-37-32)35-11-12-36-31/h3-14,20,38H,15-17H2,1-2H3,(H,37,40)(H,39,41)/t20-/m0/s1
InChIKeyFYXFDJSHNQBDHV-FQEVSTJZSA-N
XLogP6.19
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.07
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one?
The IUPAC name of (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one (CID 155288492) is (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3Cl)c2C)cc(F)c1CN[C@@H]1CNC(=O)C1.
What is the InChIKey of (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one?
The InChIKey is FYXFDJSHNQBDHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H28ClFN6O2/c1-18-21(19-13-25(34)24(28(14-19)42-2)17-38-20-15-29(41)39-16-20)5-3-6-22(18)23-7-4-8-26(30(23)33)40-32-31-27(9-10-37-32)35-11-12-36-31/h3-14,20,38H,15-17H2,1-2H3,(H,37,40)(H,39,41)/t20-/m0/s1.
What are the key properties of (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one?
(4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one has a molecular weight of 583.07 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[4-[3-[2-chloro-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]-2-methylphenyl]-2-fluoro-6-methoxyphenyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 155288492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).