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

C30H24F8N4O4 — CID 146567055

IUPAC(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H24F8N4O4/c1-3-22(29(33,34)35)41-15-12-18(31)23(19(32)13-15)27(43)42-20(28(44)45)11-14-6-7-17(25-16(14)5-4-9-39-25)26-24(30(36,37)38)21(46-2)8-10-40-26/h4-10,12-13,20,22,41H,3,11H2,1-2H3,(H,42,43)(H,44,45)/t20-,22+/m0/s1
InChIKeyWCAXEQUFYJVWGA-RBBKRZOGSA-N
MW656.53 g/mol
LogP6.78
Rot. Bonds10

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

(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (PubChem CID 146567055) has the molecular formula C30H24F8N4O4 and a molecular weight of 656.53 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
PubChem CID146567055
Molecular FormulaC30H24F8N4O4
Molecular Weight656.53 g/mol
Exact Mass656.17
IUPAC Name(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(OC)c3C(F)(F)F)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H24F8N4O4/c1-3-22(29(33,34)35)41-15-12-18(31)23(19(32)13-15)27(43)42-20(28(44)45)11-14-6-7-17(25-16(14)5-4-9-39-25)26-24(30(36,37)38)21(46-2)8-10-40-26/h4-10,12-13,20,22,41H,3,11H2,1-2H3,(H,42,43)(H,44,45)/t20-,22+/m0/s1
InChIKeyWCAXEQUFYJVWGA-RBBKRZOGSA-N
XLogP6.78
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.53
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid (CID 146567055) is (2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3nccc(OC)c3C(F)(F)F)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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
The InChIKey is WCAXEQUFYJVWGA-RBBKRZOGSA-N. The full InChI is InChI=1S/C30H24F8N4O4/c1-3-22(29(33,34)35)41-15-12-18(31)23(19(32)13-15)27(43)42-20(28(44)45)11-14-6-7-17(25-16(14)5-4-9-39-25)26-24(30(36,37)38)21(46-2)8-10-40-26/h4-10,12-13,20,22,41H,3,11H2,1-2H3,(H,42,43)(H,44,45)/t20-,22+/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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]-3-[8-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid has a molecular weight of 656.53 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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-[4-methoxy-3-(trifluoromethyl)-2-pyridinyl]quinolin-5-yl]propanoic acid is sourced from PubChem (CID 146567055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).