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

C32H28F7N5O5 — CID 146614488

IUPAC(2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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(-c2c(C(F)(F)F)nc(C)n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C32H28F7N5O5/c1-15-11-18(44-9-10-49-14-23(44)31(34,35)36)13-21(33)24(15)28(45)42-22(30(47)48)12-17-6-7-20(26-19(17)5-4-8-40-26)25-27(32(37,38)39)41-16(2)43(3)29(25)46/h4-8,11,13,22-23H,9-10,12,14H2,1-3H3,(H,42,45)(H,47,48)/t22-,23+/m0/s1
InChIKeyPMCRIWSCFMGSNF-XZOQPEGZSA-N
MW695.59 g/mol
LogP4.96
Rot. Bonds7

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

(2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (PubChem CID 146614488) has the molecular formula C32H28F7N5O5 and a molecular weight of 695.59 g/mol. Its IUPAC name is (2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid
PubChem CID146614488
Molecular FormulaC32H28F7N5O5
Molecular Weight695.59 g/mol
Exact Mass695.20
IUPAC Name(2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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(-c2c(C(F)(F)F)nc(C)n(C)c2=O)c2ncccc12)C(=O)O
InChIInChI=1S/C32H28F7N5O5/c1-15-11-18(44-9-10-49-14-23(44)31(34,35)36)13-21(33)24(15)28(45)42-22(30(47)48)12-17-6-7-20(26-19(17)5-4-8-40-26)25-27(32(37,38)39)41-16(2)43(3)29(25)46/h4-8,11,13,22-23H,9-10,12,14H2,1-3H3,(H,42,45)(H,47,48)/t22-,23+/m0/s1
InChIKeyPMCRIWSCFMGSNF-XZOQPEGZSA-N
XLogP4.96
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid (CID 146614488) is (2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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(-c2c(C(F)(F)F)nc(C)n(C)c2=O)c2ncccc12)C(=O)O.
What is the InChIKey of (2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
The InChIKey is PMCRIWSCFMGSNF-XZOQPEGZSA-N. The full InChI is InChI=1S/C32H28F7N5O5/c1-15-11-18(44-9-10-49-14-23(44)31(34,35)36)13-21(33)24(15)28(45)42-22(30(47)48)12-17-6-7-20(26-19(17)5-4-8-40-26)25-27(32(37,38)39)41-16(2)43(3)29(25)46/h4-8,11,13,22-23H,9-10,12,14H2,1-3H3,(H,42,45)(H,47,48)/t22-,23+/m0/s1.
What are the key properties of (2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]quinolin-5-yl]-2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]propanoic acid?
(2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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 695.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-[1,2-dimethyl-6-oxo-4-(trifluoromethyl)pyrimidin-5-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 146614488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).