(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

C32H24F9N5O4 — CID 146583409

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4cc(F)ccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C32H24F9N5O4/c1-3-23(31(36,37)38)43-15-11-19(34)25(20(35)12-15)28(47)44-21(30(49)50)13-16-5-6-17(27-42-8-9-46(16)27)24-26(32(39,40)41)18-10-14(33)4-7-22(18)45(2)29(24)48/h4-12,21,23,43H,3,13H2,1-2H3,(H,44,47)(H,49,50)/t21-,23+/m0/s1
InChIKeyRUMOGBNFDABGBE-JTHBVZDNSA-N
MW713.56 g/mol
LogP6.47
Rot. Bonds9

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (PubChem CID 146583409) has the molecular formula C32H24F9N5O4 and a molecular weight of 713.56 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
PubChem CID146583409
Molecular FormulaC32H24F9N5O4
Molecular Weight713.56 g/mol
Exact Mass713.17
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4cc(F)ccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C32H24F9N5O4/c1-3-23(31(36,37)38)43-15-11-19(34)25(20(35)12-15)28(47)44-21(30(49)50)13-16-5-6-17(27-42-8-9-46(16)27)24-26(32(39,40)41)18-10-14(33)4-7-22(18)45(2)29(24)48/h4-12,21,23,43H,3,13H2,1-2H3,(H,44,47)(H,49,50)/t21-,23+/m0/s1
InChIKeyRUMOGBNFDABGBE-JTHBVZDNSA-N
XLogP6.47
TPSA117.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.56
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid (CID 146583409) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4cc(F)ccc4n(C)c3=O)c3nccn23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
The InChIKey is RUMOGBNFDABGBE-JTHBVZDNSA-N. The full InChI is InChI=1S/C32H24F9N5O4/c1-3-23(31(36,37)38)43-15-11-19(34)25(20(35)12-15)28(47)44-21(30(49)50)13-16-5-6-17(27-42-8-9-46(16)27)24-26(32(39,40)41)18-10-14(33)4-7-22(18)45(2)29(24)48/h4-12,21,23,43H,3,13H2,1-2H3,(H,44,47)(H,49,50)/t21-,23+/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid has a molecular weight of 713.56 g/mol, XLogP of 6.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[6-fluoro-1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]imidazo[1,2-a]pyridin-5-yl]propanoic acid is sourced from PubChem (CID 146583409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).