(2S)-3-[8-(2,4-dioxo-1H-pyrido[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

C32H26F4N6O6 — CID 146614790

IUPAC(2S)-3-[8-(2,4-dioxo-1H-pyrido[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)[nH]c3cnccc3c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C32H26F4N6O6/c1-16-11-18(41-9-10-48-15-25(41)32(34,35)36)13-21(33)26(16)28(43)39-22(30(45)46)12-17-4-5-24(27-19(17)3-2-7-38-27)42-29(44)20-6-8-37-14-23(20)40-31(42)47/h2-8,11,13-14,22,25H,9-10,12,15H2,1H3,(H,39,43)(H,40,47)(H,45,46)/t22-,25+/m0/s1
InChIKeyCPZQBRLRPYCCSH-WIOPSUGQSA-N
MW666.59 g/mol
LogP3.26
Rot. Bonds7

About (2S)-3-[8-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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 146614790) has the molecular formula C32H26F4N6O6 and a molecular weight of 666.59 g/mol. Its IUPAC name is (2S)-3-[8-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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 CID146614790
Molecular FormulaC32H26F4N6O6
Molecular Weight666.59 g/mol
Exact Mass666.18
IUPAC Name(2S)-3-[8-(2,4-dioxo-1H-pyrido[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)[nH]c3cnccc3c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C32H26F4N6O6/c1-16-11-18(41-9-10-48-15-25(41)32(34,35)36)13-21(33)26(16)28(43)39-22(30(45)46)12-17-4-5-24(27-19(17)3-2-7-38-27)42-29(44)20-6-8-37-14-23(20)40-31(42)47/h2-8,11,13-14,22,25H,9-10,12,15H2,1H3,(H,39,43)(H,40,47)(H,45,46)/t22-,25+/m0/s1
InChIKeyCPZQBRLRPYCCSH-WIOPSUGQSA-N
XLogP3.26
TPSA159.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.59
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[8-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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 146614790) is (2S)-3-[8-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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)[nH]c3cnccc3c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-[8-(2,4-dioxo-1H-pyrido[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 CPZQBRLRPYCCSH-WIOPSUGQSA-N. The full InChI is InChI=1S/C32H26F4N6O6/c1-16-11-18(41-9-10-48-15-25(41)32(34,35)36)13-21(33)26(16)28(43)39-22(30(45)46)12-17-4-5-24(27-19(17)3-2-7-38-27)42-29(44)20-6-8-37-14-23(20)40-31(42)47/h2-8,11,13-14,22,25H,9-10,12,15H2,1H3,(H,39,43)(H,40,47)(H,45,46)/t22-,25+/m0/s1.
What are the key properties of (2S)-3-[8-(2,4-dioxo-1H-pyrido[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-(2,4-dioxo-1H-pyrido[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 666.59 g/mol, XLogP of 3.26, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(2,4-dioxo-1H-pyrido[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 146614790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).