(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid

C22H17Cl2F2N3O5 — CID 11555311

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid
SMILESCn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/m0/s1
InChIKeyNKMZFGYUMYFYSM-HNNXBMFYSA-N
MW512.30 g/mol
LogP3.78
Rot. Bonds8

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid (PubChem CID 11555311) has the molecular formula C22H17Cl2F2N3O5 and a molecular weight of 512.30 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid
PubChem CID11555311
Molecular FormulaC22H17Cl2F2N3O5
Molecular Weight512.30 g/mol
Exact Mass511.05
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid
SMILESCn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIInChI=1S/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/m0/s1
InChIKeyNKMZFGYUMYFYSM-HNNXBMFYSA-N
XLogP3.78
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid (CID 11555311) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid is Cn1ncc(OC(F)F)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?
The InChIKey is NKMZFGYUMYFYSM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H17Cl2F2N3O5/c1-29-20(31)17(16(10-27-29)34-22(25)26)12-7-5-11(6-8-12)9-15(21(32)33)28-19(30)18-13(23)3-2-4-14(18)24/h2-8,10,15,22H,9H2,1H3,(H,28,30)(H,32,33)/t15-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid has a molecular weight of 512.30 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[5-(difluoromethoxy)-2-methyl-3-oxopyridazin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 11555311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).