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

C33H31F4N5O7 — CID 146614478

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3c(n(C)c2=O)COCC3)c2ncccc12)C(=O)O
InChIInChI=1S/C33H31F4N5O7/c1-17-12-19(41-9-11-49-16-26(41)33(35,36)37)14-22(34)27(17)29(43)39-23(31(45)46)13-18-5-6-24(28-20(18)4-3-8-38-28)42-30(44)21-7-10-48-15-25(21)40(2)32(42)47/h3-6,8,12,14,23,26H,7,9-11,13,15-16H2,1-2H3,(H,39,43)(H,45,46)/t23-,26+/m0/s1
InChIKeyQWMCBPZOZFEZNX-JYFHCDHNSA-N
MW685.63 g/mol
LogP2.80
Rot. Bonds7

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

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (PubChem CID 146614478) has the molecular formula C33H31F4N5O7 and a molecular weight of 685.63 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
PubChem CID146614478
Molecular FormulaC33H31F4N5O7
Molecular Weight685.63 g/mol
Exact Mass685.22
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3c(n(C)c2=O)COCC3)c2ncccc12)C(=O)O
InChIInChI=1S/C33H31F4N5O7/c1-17-12-19(41-9-11-49-16-26(41)33(35,36)37)14-22(34)27(17)29(43)39-23(31(45)46)13-18-5-6-24(28-20(18)4-3-8-38-28)42-30(44)21-7-10-48-15-25(21)40(2)32(42)47/h3-6,8,12,14,23,26H,7,9-11,13,15-16H2,1-2H3,(H,39,43)(H,45,46)/t23-,26+/m0/s1
InChIKeyQWMCBPZOZFEZNX-JYFHCDHNSA-N
XLogP2.80
TPSA144.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.63
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid (CID 146614478) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3c(n(C)c2=O)COCC3)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
The InChIKey is QWMCBPZOZFEZNX-JYFHCDHNSA-N. The full InChI is InChI=1S/C33H31F4N5O7/c1-17-12-19(41-9-11-49-16-26(41)33(35,36)37)14-22(34)27(17)29(43)39-23(31(45)46)13-18-5-6-24(28-20(18)4-3-8-38-28)42-30(44)21-7-10-48-15-25(21)40(2)32(42)47/h3-6,8,12,14,23,26H,7,9-11,13,15-16H2,1-2H3,(H,39,43)(H,45,46)/t23-,26+/m0/s1.
What are the key properties of (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid has a molecular weight of 685.63 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxo-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).