(2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide

C26H28F3N5O4 — CID 175681754

About (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide

(2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 175681754) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 175681754
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)[C@@H]4CCC(=O)N4)C(F)(F)F)cc3)c([C@H](C)OC)c2n1
• InChI: InChI=1S/C26H28F3N5O4/c1-14(37-3)22-19(13-30-17-10-12-21(38-4)33-23(17)22)31-16-7-5-15(6-8-16)24(26(27,28)29)34(2)25(36)18-9-11-20(35)32-18/h5-8,10,12-14,18,24,31H,9,11H2,1-4H3,(H,32,35)/t14-,18-,24-/m0/s1
• InChIKey: SPJZFYVJPXMXAE-AXMJJZENSA-N
• XLogP: 4.43
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide (CID 175681754) is (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide is COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)[C@@H]4CCC(=O)N4)C(F)(F)F)cc3)c([C@H](C)OC)c2n1.

What is the InChIKey of (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is SPJZFYVJPXMXAE-AXMJJZENSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-14(37-3)22-19(13-30-17-10-12-21(38-4)33-23(17)22)31-16-7-5-15(6-8-16)24(26(27,28)29)34(2)25(36)18-9-11-20(35)32-18/h5-8,10,12-14,18,24,31H,9,11H2,1-4H3,(H,32,35)/t14-,18-,24-/m0/s1.

What are the key properties of (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide?

(2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(1S)-1-methoxyethyl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175681754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).