(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid

C30H21F3N4O4 — CID 177291943

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid
SMILESCn1ncc(-c2ccc(F)cc2)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C30H21F3N4O4/c1-37-29(39)25(21(15-35-37)16-8-10-18(31)11-9-16)27-20-5-2-4-17(19(20)12-13-34-27)14-24(30(40)41)36-28(38)26-22(32)6-3-7-23(26)33/h2-13,15,24H,14H2,1H3,(H,36,38)(H,40,41)/t24-/m0/s1
InChIKeyMDSLNHLHCDKOSW-DEOSSOPVSA-N
MW558.52 g/mol
LogP4.51
Rot. Bonds7

About (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid (PubChem CID 177291943) has the molecular formula C30H21F3N4O4 and a molecular weight of 558.52 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid
PubChem CID177291943
Molecular FormulaC30H21F3N4O4
Molecular Weight558.52 g/mol
Exact Mass558.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid
SMILESCn1ncc(-c2ccc(F)cc2)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C30H21F3N4O4/c1-37-29(39)25(21(15-35-37)16-8-10-18(31)11-9-16)27-20-5-2-4-17(19(20)12-13-34-27)14-24(30(40)41)36-28(38)26-22(32)6-3-7-23(26)33/h2-13,15,24H,14H2,1H3,(H,36,38)(H,40,41)/t24-/m0/s1
InChIKeyMDSLNHLHCDKOSW-DEOSSOPVSA-N
XLogP4.51
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid
CID 177292059
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170398692
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 170589033
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[4-[1-methyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-8-yl]propanoic acid
CID 170398978
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-(5-isoquinolin-8-ylnaphthalen-1-yl)propanoic acid
CID 170588902
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 177292276
(2S)-2-[[2,6-difluoro-3-(3-methyl-2-pyridinyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170587532
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[8-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]quinolin-5-yl]propanoic acid
CID 146614487
(2S)-2-[(2,6-difluoro-3-pyridin-3-ylbenzoyl)amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 170589195
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(2S)-2-[[2-fluoro-6-(pyrrolidin-1-ylmethyl)benzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
CID 177291903
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[5-[3-methyl-2,6-dioxo-5-[(E)-prop-1-enyl]pyrimidin-1-yl]naphthalen-1-yl]propanoic acid
CID 170588500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid (CID 177291943) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid is Cn1ncc(-c2ccc(F)cc2)c(-c2nccc3c(C[C@H](NC(=O)c4c(F)cccc4F)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid?
The InChIKey is MDSLNHLHCDKOSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H21F3N4O4/c1-37-29(39)25(21(15-35-37)16-8-10-18(31)11-9-16)27-20-5-2-4-17(19(20)12-13-34-27)14-24(30(40)41)36-28(38)26-22(32)6-3-7-23(26)33/h2-13,15,24H,14H2,1H3,(H,36,38)(H,40,41)/t24-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid has a molecular weight of 558.52 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 177291943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).