(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

C34H28F5N5O5 — CID 146614534

IUPAC(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1cc(F)c(-c2cc3cnccc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C34H28F5N5O5/c1-17-10-20(44-8-9-49-16-27(44)34(37,38)39)14-24(36)28(17)31(45)42-25(33(47)48)13-18-12-23(35)29(30-21(18)4-3-6-41-30)22-11-19-15-40-7-5-26(19)43(2)32(22)46/h3-7,10-12,14-15,25,27H,8-9,13,16H2,1-2H3,(H,42,45)(H,47,48)/t25-,27+/m0/s1
InChIKeyLKSFXJQAMSDCNT-AHKZPQOWSA-N
MW681.62 g/mol
LogP4.93
Rot. Bonds7

About (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid

(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614534) has the molecular formula C34H28F5N5O5 and a molecular weight of 681.62 g/mol. Its IUPAC name is (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614534
Molecular FormulaC34H28F5N5O5
Molecular Weight681.62 g/mol
Exact Mass681.20
IUPAC Name(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1cc(F)c(-c2cc3cnccc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C34H28F5N5O5/c1-17-10-20(44-8-9-49-16-27(44)34(37,38)39)14-24(36)28(17)31(45)42-25(33(47)48)13-18-12-23(35)29(30-21(18)4-3-6-41-30)22-11-19-15-40-7-5-26(19)43(2)32(22)46/h3-7,10-12,14-15,25,27H,8-9,13,16H2,1-2H3,(H,42,45)(H,47,48)/t25-,27+/m0/s1
InChIKeyLKSFXJQAMSDCNT-AHKZPQOWSA-N
XLogP4.93
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614534) is (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1cc(F)c(-c2cc3cnccc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is LKSFXJQAMSDCNT-AHKZPQOWSA-N. The full InChI is InChI=1S/C34H28F5N5O5/c1-17-10-20(44-8-9-49-16-27(44)34(37,38)39)14-24(36)28(17)31(45)42-25(33(47)48)13-18-12-23(35)29(30-21(18)4-3-6-41-30)22-11-19-15-40-7-5-26(19)43(2)32(22)46/h3-7,10-12,14-15,25,27H,8-9,13,16H2,1-2H3,(H,42,45)(H,47,48)/t25-,27+/m0/s1.
What are the key properties of (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 681.62 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[7-fluoro-8-(1-methyl-2-oxo-1,6-naphthyridin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).