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

C31H28F5N5O4 — CID 146614483

IUPAC(2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cnc(-c2c(F)cc(C[C@H](NC(=O)c3c(C)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C31H28F5N5O4/c1-15-9-19(41-7-8-45-14-24(41)31(34,35)36)12-22(33)25(15)29(42)40-23(30(43)44)11-18-10-21(32)26(27-20(18)5-4-6-37-27)28-38-13-16(2)17(3)39-28/h4-6,9-10,12-13,23-24H,7-8,11,14H2,1-3H3,(H,40,42)(H,43,44)/t23-,24+/m0/s1
InChIKeyZYVDTDIFIPOVGX-BJKOFHAPSA-N
MW629.59 g/mol
LogP5.09
Rot. Bonds7

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

(2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614483) has the molecular formula C31H28F5N5O4 and a molecular weight of 629.59 g/mol. Its IUPAC name is (2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-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-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614483
Molecular FormulaC31H28F5N5O4
Molecular Weight629.59 g/mol
Exact Mass629.21
IUPAC Name(2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
SMILESCc1cnc(-c2c(F)cc(C[C@H](NC(=O)c3c(C)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C
InChIInChI=1S/C31H28F5N5O4/c1-15-9-19(41-7-8-45-14-24(41)31(34,35)36)12-22(33)25(15)29(42)40-23(30(43)44)11-18-10-21(32)26(27-20(18)5-4-6-37-27)28-38-13-16(2)17(3)39-28/h4-6,9-10,12-13,23-24H,7-8,11,14H2,1-3H3,(H,40,42)(H,43,44)/t23-,24+/m0/s1
InChIKeyZYVDTDIFIPOVGX-BJKOFHAPSA-N
XLogP5.09
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.59
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-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-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-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-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614483) is (2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-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-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-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-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is Cc1cnc(-c2c(F)cc(C[C@H](NC(=O)c3c(C)cc(N4CCOC[C@@H]4C(F)(F)F)cc3F)C(=O)O)c3cccnc23)nc1C.
What is the InChIKey of (2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZYVDTDIFIPOVGX-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H28F5N5O4/c1-15-9-19(41-7-8-45-14-24(41)31(34,35)36)12-22(33)25(15)29(42)40-23(30(43)44)11-18-10-21(32)26(27-20(18)5-4-6-37-27)28-38-13-16(2)17(3)39-28/h4-6,9-10,12-13,23-24H,7-8,11,14H2,1-3H3,(H,40,42)(H,43,44)/t23-,24+/m0/s1.
What are the key properties of (2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid has a molecular weight of 629.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(4,5-dimethylpyrimidin-2-yl)-7-fluoroquinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146614483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).