(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

C22H19ClFN3O5 — CID 11385630

IUPAC(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1
InChIInChI=1S/C22H19ClFN3O5/c1-27-21(29)19(18(32-2)11-25-27)13-5-3-12(4-6-13)9-17(22(30)31)26-20(28)15-10-14(24)7-8-16(15)23/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,30,31)/t17-/m0/s1
InChIKeyGRCQDFIJVDYPTO-KRWDZBQOSA-N
MW459.86 g/mol
LogP2.67
Rot. Bonds7

About (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid

(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (PubChem CID 11385630) has the molecular formula C22H19ClFN3O5 and a molecular weight of 459.86 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
PubChem CID11385630
Molecular FormulaC22H19ClFN3O5
Molecular Weight459.86 g/mol
Exact Mass459.10
IUPAC Name(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
SMILESCOc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1
InChIInChI=1S/C22H19ClFN3O5/c1-27-21(29)19(18(32-2)11-25-27)13-5-3-12(4-6-13)9-17(22(30)31)26-20(28)15-10-14(24)7-8-16(15)23/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,30,31)/t17-/m0/s1
InChIKeyGRCQDFIJVDYPTO-KRWDZBQOSA-N
XLogP2.67
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoic acid
CID 11442887
(2S)-2-[(2,6-dichlorobenzenecarbothioyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid;2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-(5-hydroxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 176713312
(2S)-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]-2-[(2,4,6-trimethylphenyl)methoxycarbonylamino]propanoic acid
CID 11225370
(2S)-2-[[2-(dimethylamino)ethyl-ethylcarbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11453608
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-methoxy-3-oxo-2-(2-oxopropyl)pyridazin-4-yl]phenyl]propanoic acid
CID 11283758
(2S)-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)carbamoylamino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352089
(2S)-2-[[ethyl(naphthalen-1-yl)carbamoyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11191247
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[2-methyl-5-(methylamino)-3-oxopyridazin-4-yl]phenyl]propanoic acid
CID 176981017
(2S)-2-[[2-(anilinomethyl)pyrrolidine-1-carbonyl]amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11352648
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-methyl-5-morpholin-4-yl-3-oxopyridazin-4-yl)phenyl]propanoic acid
CID 11272553
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-3-[4-[5-(hydroxymethyl)-2-methyl-3-oxopyridazin-4-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167336760

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid (CID 11385630) is (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2cc(F)ccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
The InChIKey is GRCQDFIJVDYPTO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClFN3O5/c1-27-21(29)19(18(32-2)11-25-27)13-5-3-12(4-6-13)9-17(22(30)31)26-20(28)15-10-14(24)7-8-16(15)23/h3-8,10-11,17H,9H2,1-2H3,(H,26,28)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid?
(2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid has a molecular weight of 459.86 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-5-fluorobenzoyl)amino]-3-[4-(5-methoxy-2-methyl-3-oxopyridazin-4-yl)phenyl]propanoic acid is sourced from PubChem (CID 11385630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).