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

C27H28F3N5O4 — CID 175681797

IUPAC(3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)[C@@H]4CNC(=O)C4)C(F)(F)F)cc3)c([C@H]3CCOC3)c2n1
InChIInChI=1S/C27H28F3N5O4/c1-35(26(37)17-11-21(36)32-12-17)25(27(28,29)30)15-3-5-18(6-4-15)33-20-13-31-19-7-8-22(38-2)34-24(19)23(20)16-9-10-39-14-16/h3-8,13,16-17,25,33H,9-12,14H2,1-2H3,(H,32,36)/t16-,17-,25-/m0/s1
InChIKeyKKINSJNQEZRWER-TZPNTHKFSA-N
MW543.55 g/mol
LogP4.08
Rot. Bonds7

About (3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 175681797) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is (3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide
PubChem CID175681797
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name(3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCOc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)[C@@H]4CNC(=O)C4)C(F)(F)F)cc3)c([C@H]3CCOC3)c2n1
InChIInChI=1S/C27H28F3N5O4/c1-35(26(37)17-11-21(36)32-12-17)25(27(28,29)30)15-3-5-18(6-4-15)33-20-13-31-19-7-8-22(38-2)34-24(19)23(20)16-9-10-39-14-16/h3-8,13,16-17,25,33H,9-12,14H2,1-2H3,(H,32,36)/t16-,17-,25-/m0/s1
InChIKeyKKINSJNQEZRWER-TZPNTHKFSA-N
XLogP4.08
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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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-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide (CID 175681797) is (3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-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]3CCOC3)c2n1.
What is the InChIKey of (3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is KKINSJNQEZRWER-TZPNTHKFSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-35(26(37)17-11-21(36)32-12-17)25(27(28,29)30)15-3-5-18(6-4-15)33-20-13-31-19-7-8-22(38-2)34-24(19)23(20)16-9-10-39-14-16/h3-8,13,16-17,25,33H,9-12,14H2,1-2H3,(H,32,36)/t16-,17-,25-/m0/s1.
What are the key properties of (3S)-N-methyl-5-oxo-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3R)-oxolan-3-yl]-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-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.08, 7 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-[(3R)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 175681797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).