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

C33H30ClFN6O2 — CID 155288625

IUPAC(5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H30ClFN6O2/c1-19-22(5-4-8-27(19)41-33-32-28(11-12-39-33)37-13-14-38-32)24-7-3-6-23(31(24)34)20-15-26(35)25(29(16-20)43-2)18-36-17-21-9-10-30(42)40-21/h3-8,11-16,21,36H,9-10,17-18H2,1-2H3,(H,39,41)(H,40,42)/t21-/m0/s1
InChIKeyMQLQBWSZSXQODC-NRFANRHFSA-N
MW597.09 g/mol
LogP6.58
Rot. Bonds9

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

(5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 155288625) has the molecular formula C33H30ClFN6O2 and a molecular weight of 597.09 g/mol. Its IUPAC name is (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
PubChem CID155288625
Molecular FormulaC33H30ClFN6O2
Molecular Weight597.09 g/mol
Exact Mass596.21
IUPAC Name(5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one
SMILESCOc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1
InChIInChI=1S/C33H30ClFN6O2/c1-19-22(5-4-8-27(19)41-33-32-28(11-12-39-33)37-13-14-38-32)24-7-3-6-23(31(24)34)20-15-26(35)25(29(16-20)43-2)18-36-17-21-9-10-30(42)40-21/h3-8,11-16,21,36H,9-10,17-18H2,1-2H3,(H,39,41)(H,40,42)/t21-/m0/s1
InChIKeyMQLQBWSZSXQODC-NRFANRHFSA-N
XLogP6.58
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.09
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one (CID 155288625) is (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is COc1cc(-c2cccc(-c3cccc(Nc4nccc5nccnc45)c3C)c2Cl)cc(F)c1CNC[C@@H]1CCC(=O)N1.
What is the InChIKey of (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is MQLQBWSZSXQODC-NRFANRHFSA-N. The full InChI is InChI=1S/C33H30ClFN6O2/c1-19-22(5-4-8-27(19)41-33-32-28(11-12-39-33)37-13-14-38-32)24-7-3-6-23(31(24)34)20-15-26(35)25(29(16-20)43-2)18-36-17-21-9-10-30(42)40-21/h3-8,11-16,21,36H,9-10,17-18H2,1-2H3,(H,39,41)(H,40,42)/t21-/m0/s1.
What are the key properties of (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one?
(5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 597.09 g/mol, XLogP of 6.58, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[[4-[2-chloro-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 155288625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).