2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

C30H27F5N4O4 — CID 146566621

IUPAC2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCCCNc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C30H27F5N4O4/c1-4-9-36-17-13-21(31)25(22(32)14-17)27(40)38-23(29(42)43)12-16-7-8-19(26-18(16)6-5-10-37-26)24-20(30(33,34)35)11-15(2)39(3)28(24)41/h5-8,10-11,13-14,23,36H,4,9,12H2,1-3H3,(H,38,40)(H,42,43)
InChIKeyYSDAUGKEESXFKH-UHFFFAOYSA-N
MW602.56 g/mol
LogP5.45
Rot. Bonds9

About 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid

2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146566621) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146566621
Molecular FormulaC30H27F5N4O4
Molecular Weight602.56 g/mol
Exact Mass602.20
IUPAC Name2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCCCNc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1
InChIInChI=1S/C30H27F5N4O4/c1-4-9-36-17-13-21(31)25(22(32)14-17)27(40)38-23(29(42)43)12-16-7-8-19(26-18(16)6-5-10-37-26)24-20(30(33,34)35)11-15(2)39(3)28(24)41/h5-8,10-11,13-14,23,36H,4,9,12H2,1-3H3,(H,38,40)(H,42,43)
InChIKeyYSDAUGKEESXFKH-UHFFFAOYSA-N
XLogP5.45
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The IUPAC name of 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid (CID 146566621) is 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid.
What is the SMILES notation for 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The canonical SMILES for 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is CCCNc1cc(F)c(C(=O)NC(Cc2ccc(-c3c(C(F)(F)F)cc(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1.
What is the InChIKey of 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is YSDAUGKEESXFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5N4O4/c1-4-9-36-17-13-21(31)25(22(32)14-17)27(40)38-23(29(42)43)12-16-7-8-19(26-18(16)6-5-10-37-26)24-20(30(33,34)35)11-15(2)39(3)28(24)41/h5-8,10-11,13-14,23,36H,4,9,12H2,1-3H3,(H,38,40)(H,42,43).
What are the key properties of 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid?
2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 602.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-difluoro-4-(propylamino)benzoyl]amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146566621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).