(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid

C33H25F8N5O4 — CID 146567073

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C33H25F8N5O4/c1-3-24(32(36,37)38)44-16-12-20(34)26(21(35)13-16)29(47)45-22(31(49)50)11-15-6-7-19(28-17(15)5-4-9-43-28)25-27(33(39,40)41)18-8-10-42-14-23(18)46(2)30(25)48/h4-10,12-14,22,24,44H,3,11H2,1-2H3,(H,45,47)(H,49,50)/t22-,24+/m0/s1
InChIKeyXIMAMITUJPBPAR-LADGPHEKSA-N
MW707.58 g/mol
LogP6.62
Rot. Bonds9

About (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid (PubChem CID 146567073) has the molecular formula C33H25F8N5O4 and a molecular weight of 707.58 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid
PubChem CID146567073
Molecular FormulaC33H25F8N5O4
Molecular Weight707.58 g/mol
Exact Mass707.18
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccncc4n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C33H25F8N5O4/c1-3-24(32(36,37)38)44-16-12-20(34)26(21(35)13-16)29(47)45-22(31(49)50)11-15-6-7-19(28-17(15)5-4-9-43-28)25-27(33(39,40)41)18-8-10-42-14-23(18)46(2)30(25)48/h4-10,12-14,22,24,44H,3,11H2,1-2H3,(H,45,47)(H,49,50)/t22-,24+/m0/s1
InChIKeyXIMAMITUJPBPAR-LADGPHEKSA-N
XLogP6.62
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.58
LogP ≤ 56.62
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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid (CID 146567073) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3c(C(F)(F)F)c4ccncc4n(C)c3=O)c3ncccc23)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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid?
The InChIKey is XIMAMITUJPBPAR-LADGPHEKSA-N. The full InChI is InChI=1S/C33H25F8N5O4/c1-3-24(32(36,37)38)44-16-12-20(34)26(21(35)13-16)29(47)45-22(31(49)50)11-15-6-7-19(28-17(15)5-4-9-43-28)25-27(33(39,40)41)18-8-10-42-14-23(18)46(2)30(25)48/h4-10,12-14,22,24,44H,3,11H2,1-2H3,(H,45,47)(H,49,50)/t22-,24+/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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid has a molecular weight of 707.58 g/mol, XLogP of 6.62, 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-[1-methyl-2-oxo-4-(trifluoromethyl)-1,7-naphthyridin-3-yl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).