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

C33H27F5N6O6 — CID 146614759

IUPAC(2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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](Cc1ccc(-n2c(=O)c3cc(F)ncc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H27F5N6O6/c1-16-10-18(43-8-9-50-15-25(43)33(36,37)38)12-21(34)27(16)29(45)41-22(31(47)48)11-17-5-6-23(28-19(17)4-3-7-39-28)44-30(46)20-13-26(35)40-14-24(20)42(2)32(44)49/h3-7,10,12-14,22,25H,8-9,11,15H2,1-2H3,(H,41,45)(H,47,48)/t22-,25+/m0/s1
InChIKeyZVPOMJCDXYEESO-WIOPSUGQSA-N
MW698.61 g/mol
LogP3.41
Rot. Bonds7

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

(2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614759) has the molecular formula C33H27F5N6O6 and a molecular weight of 698.61 g/mol. Its IUPAC name is (2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614759
Molecular FormulaC33H27F5N6O6
Molecular Weight698.61 g/mol
Exact Mass698.19
IUPAC Name(2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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](Cc1ccc(-n2c(=O)c3cc(F)ncc3n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C33H27F5N6O6/c1-16-10-18(43-8-9-50-15-25(43)33(36,37)38)12-21(34)27(16)29(45)41-22(31(47)48)11-17-5-6-23(28-19(17)4-3-7-39-28)44-30(46)20-13-26(35)40-14-24(20)42(2)32(44)49/h3-7,10,12-14,22,25H,8-9,11,15H2,1-2H3,(H,41,45)(H,47,48)/t22-,25+/m0/s1
InChIKeyZVPOMJCDXYEESO-WIOPSUGQSA-N
XLogP3.41
TPSA148.65 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.61
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614759) is (2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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](Cc1ccc(-n2c(=O)c3cc(F)ncc3n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZVPOMJCDXYEESO-WIOPSUGQSA-N. The full InChI is InChI=1S/C33H27F5N6O6/c1-16-10-18(43-8-9-50-15-25(43)33(36,37)38)12-21(34)27(16)29(45)41-22(31(47)48)11-17-5-6-23(28-19(17)4-3-7-39-28)44-30(46)20-13-26(35)40-14-24(20)42(2)32(44)49/h3-7,10,12-14,22,25H,8-9,11,15H2,1-2H3,(H,41,45)(H,47,48)/t22-,25+/m0/s1.
What are the key properties of (2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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 698.61 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(6-fluoro-1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-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 146614759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).