2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C28H28ClFN6O4 — CID 150437219

IUPAC2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc(=O)n(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C28H28ClFN6O4/c29-20-3-1-19(22(30)14-20)15-36-27(37)6-5-25(32-36)34-10-8-33(9-11-34)17-26-31-23-4-2-18(28(38)39)13-24(23)35(26)16-21-7-12-40-21/h1-6,13-14,21H,7-12,15-17H2,(H,38,39)/t21-/m0/s1
InChIKeyHLAFLGRQXBWFLA-NRFANRHFSA-N
MW567.02 g/mol
LogP3.24
Rot. Bonds8

About 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150437219) has the molecular formula C28H28ClFN6O4 and a molecular weight of 567.02 g/mol. Its IUPAC name is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150437219
Molecular FormulaC28H28ClFN6O4
Molecular Weight567.02 g/mol
Exact Mass566.18
IUPAC Name2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCN(c4ccc(=O)n(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C28H28ClFN6O4/c29-20-3-1-19(22(30)14-20)15-36-27(37)6-5-25(32-36)34-10-8-33(9-11-34)17-26-31-23-4-2-18(28(38)39)13-24(23)35(26)16-21-7-12-40-21/h1-6,13-14,21H,7-12,15-17H2,(H,38,39)/t21-/m0/s1
InChIKeyHLAFLGRQXBWFLA-NRFANRHFSA-N
XLogP3.24
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.02
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150437219) is 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4ccc(=O)n(Cc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is HLAFLGRQXBWFLA-NRFANRHFSA-N. The full InChI is InChI=1S/C28H28ClFN6O4/c29-20-3-1-19(22(30)14-20)15-36-27(37)6-5-25(32-36)34-10-8-33(9-11-34)17-26-31-23-4-2-18(28(38)39)13-24(23)35(26)16-21-7-12-40-21/h1-6,13-14,21H,7-12,15-17H2,(H,38,39)/t21-/m0/s1.
What are the key properties of 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 567.02 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[(4-chloro-2-fluorophenyl)methyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150437219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).