(3S)-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-3-carboxamide

C26H28F3N5O4 — CID 175681795

About (3S)-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-3-carboxamide

(3S)-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-3-carboxamide (PubChem CID 175681795) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is (3S)-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-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-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-3-carboxamide
• PubChem CID: 175681795
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: (3S)-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-3-carboxamide
• SMILES: COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)[C@@H]4CNC(=O)C4)C(F)(F)F)cc3)c([C@H](C)OC)c2n1
• InChI: InChI=1S/C26H28F3N5O4/c1-14(37-3)22-19(13-30-18-9-10-21(38-4)33-23(18)22)32-17-7-5-15(6-8-17)24(26(27,28)29)34(2)25(36)16-11-20(35)31-12-16/h5-10,13-14,16,24,32H,11-12H2,1-4H3,(H,31,35)/t14-,16-,24-/m0/s1
• InChIKey: SLVRAFJBGNFXRL-ZYXJOJAPSA-N
• XLogP: 4.29
• 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	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-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-3-carboxamide?

The IUPAC name of (3S)-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-3-carboxamide (CID 175681795) is (3S)-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-3-carboxamide.

What is the SMILES notation for (3S)-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-3-carboxamide?

The canonical SMILES for (3S)-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-3-carboxamide is COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)[C@@H]4CNC(=O)C4)C(F)(F)F)cc3)c([C@H](C)OC)c2n1.

What is the InChIKey of (3S)-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-3-carboxamide?

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

What are the key properties of (3S)-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-3-carboxamide?

(3S)-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-3-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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-3-carboxamide is sourced from PubChem (CID 175681795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).