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

C25H20F2N4O4 — CID 177292059

IUPAC(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid
SMILESCc1cnn(C)c(=O)c1-c1nccc2c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C25H20F2N4O4/c1-13-12-29-31(2)24(33)20(13)22-16-6-3-5-14(15(16)9-10-28-22)11-19(25(34)35)30-23(32)21-17(26)7-4-8-18(21)27/h3-10,12,19H,11H2,1-2H3,(H,30,32)(H,34,35)/t19-/m0/s1
InChIKeyOSGCAZXZODKHOH-IBGZPJMESA-N
MW478.46 g/mol
LogP3.01
Rot. Bonds6

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

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid (PubChem CID 177292059) has the molecular formula C25H20F2N4O4 and a molecular weight of 478.46 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid
PubChem CID177292059
Molecular FormulaC25H20F2N4O4
Molecular Weight478.46 g/mol
Exact Mass478.15
IUPAC Name(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid
SMILESCc1cnn(C)c(=O)c1-c1nccc2c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cccc12
InChIInChI=1S/C25H20F2N4O4/c1-13-12-29-31(2)24(33)20(13)22-16-6-3-5-14(15(16)9-10-28-22)11-19(25(34)35)30-23(32)21-17(26)7-4-8-18(21)27/h3-10,12,19H,11H2,1-2H3,(H,30,32)(H,34,35)/t19-/m0/s1
InChIKeyOSGCAZXZODKHOH-IBGZPJMESA-N
XLogP3.01
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-[5-(4-fluorophenyl)-2-methyl-3-oxopyridazin-4-yl]isoquinolin-5-yl]propanoic acid
CID 177291943
(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-[1-[2-oxo-4,5-bis(trifluoromethyl)-1-pyridinyl]isoquinolin-5-yl]propanoic acid
CID 177292276
(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-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
2-[(2,6-difluorobenzoyl)amino]-3-[8-(5-fluoroquinolin-8-yl)quinolin-5-yl]propanoic acid
CID 146566997
(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
(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
(2S)-3-[8-(4-chloroisoquinolin-3-yl)quinolin-5-yl]-2-[(2,6-difluorobenzoyl)amino]propanoic acid
CID 146567076

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid (CID 177292059) is (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid is Cc1cnn(C)c(=O)c1-c1nccc2c(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid?
The InChIKey is OSGCAZXZODKHOH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20F2N4O4/c1-13-12-29-31(2)24(33)20(13)22-16-6-3-5-14(15(16)9-10-28-22)11-19(25(34)35)30-23(32)21-17(26)7-4-8-18(21)27/h3-10,12,19H,11H2,1-2H3,(H,30,32)(H,34,35)/t19-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid?
(2S)-2-[(2,6-difluorobenzoyl)amino]-3-[1-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid has a molecular weight of 478.46 g/mol, XLogP of 3.01, 6 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-(2,5-dimethyl-3-oxopyridazin-4-yl)isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 177292059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).