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

C30H26ClF5N4O4 — CID 146566825

IUPAC(2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc(Cl)c(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H26ClF5N4O4/c1-4-24(30(34,35)36)38-16-11-21(32)25(22(33)12-16)27(41)39-23(29(43)44)10-15-7-8-18(26-17(15)6-5-9-37-26)19-13-20(31)14(2)40(3)28(19)42/h5-9,11-13,23-24,38H,4,10H2,1-3H3,(H,39,41)(H,43,44)/t23-,24+/m0/s1
InChIKeySAGGRHLZFURKRD-BJKOFHAPSA-N
MW637.01 g/mol
LogP6.02
Rot. Bonds9

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

(2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (PubChem CID 146566825) has the molecular formula C30H26ClF5N4O4 and a molecular weight of 637.01 g/mol. Its IUPAC name is (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
PubChem CID146566825
Molecular FormulaC30H26ClF5N4O4
Molecular Weight637.01 g/mol
Exact Mass636.16
IUPAC Name(2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid
SMILESCC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc(Cl)c(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F
InChIInChI=1S/C30H26ClF5N4O4/c1-4-24(30(34,35)36)38-16-11-21(32)25(22(33)12-16)27(41)39-23(29(43)44)10-15-7-8-18(26-17(15)6-5-9-37-26)19-13-20(31)14(2)40(3)28(19)42/h5-9,11-13,23-24,38H,4,10H2,1-3H3,(H,39,41)(H,43,44)/t23-,24+/m0/s1
InChIKeySAGGRHLZFURKRD-BJKOFHAPSA-N
XLogP6.02
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid (CID 146566825) is (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is CC[C@@H](Nc1cc(F)c(C(=O)N[C@@H](Cc2ccc(-c3cc(Cl)c(C)n(C)c3=O)c3ncccc23)C(=O)O)c(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
The InChIKey is SAGGRHLZFURKRD-BJKOFHAPSA-N. The full InChI is InChI=1S/C30H26ClF5N4O4/c1-4-24(30(34,35)36)38-16-11-21(32)25(22(33)12-16)27(41)39-23(29(43)44)10-15-7-8-18(26-17(15)6-5-9-37-26)19-13-20(31)14(2)40(3)28(19)42/h5-9,11-13,23-24,38H,4,10H2,1-3H3,(H,39,41)(H,43,44)/t23-,24+/m0/s1.
What are the key properties of (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid?
(2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid has a molecular weight of 637.01 g/mol, XLogP of 6.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[8-(5-chloro-1,6-dimethyl-2-oxo-3-pyridinyl)quinolin-5-yl]-2-[[2,6-difluoro-4-[[(2R)-1,1,1-trifluorobutan-2-yl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146566825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).