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

C32H31F4N5O4 — CID 146615332

IUPAC(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2nc(C)c(C)c(C)n2)c2ncccc12)C(=O)O
InChIInChI=1S/C32H31F4N5O4/c1-16-12-21(41-10-11-45-15-26(41)32(34,35)36)14-24(33)27(16)30(42)40-25(31(43)44)13-20-7-8-23(28-22(20)6-5-9-37-28)29-38-18(3)17(2)19(4)39-29/h5-9,12,14,25-26H,10-11,13,15H2,1-4H3,(H,40,42)(H,43,44)/t25-,26+/m0/s1
InChIKeyMTFUJFFPCMAFFL-IZZNHLLZSA-N
MW625.62 g/mol
LogP5.26
Rot. Bonds7

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

(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (PubChem CID 146615332) has the molecular formula C32H31F4N5O4 and a molecular weight of 625.62 g/mol. Its IUPAC name is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-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-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
PubChem CID146615332
Molecular FormulaC32H31F4N5O4
Molecular Weight625.62 g/mol
Exact Mass625.23
IUPAC Name(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2nc(C)c(C)c(C)n2)c2ncccc12)C(=O)O
InChIInChI=1S/C32H31F4N5O4/c1-16-12-21(41-10-11-45-15-26(41)32(34,35)36)14-24(33)27(16)30(42)40-25(31(43)44)13-20-7-8-23(28-22(20)6-5-9-37-28)29-38-18(3)17(2)19(4)39-29/h5-9,12,14,25-26H,10-11,13,15H2,1-4H3,(H,40,42)(H,43,44)/t25-,26+/m0/s1
InChIKeyMTFUJFFPCMAFFL-IZZNHLLZSA-N
XLogP5.26
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.62
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-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-(4,5,6-trimethylpyrimidin-2-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-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid (CID 146615332) is (2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-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-(4,5,6-trimethylpyrimidin-2-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-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)N[C@@H](Cc1ccc(-c2nc(C)c(C)c(C)n2)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-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
The InChIKey is MTFUJFFPCMAFFL-IZZNHLLZSA-N. The full InChI is InChI=1S/C32H31F4N5O4/c1-16-12-21(41-10-11-45-15-26(41)32(34,35)36)14-24(33)27(16)30(42)40-25(31(43)44)13-20-7-8-23(28-22(20)6-5-9-37-28)29-38-18(3)17(2)19(4)39-29/h5-9,12,14,25-26H,10-11,13,15H2,1-4H3,(H,40,42)(H,43,44)/t25-,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-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid?
(2S)-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid has a molecular weight of 625.62 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-(4,5,6-trimethylpyrimidin-2-yl)quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146615332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).