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

C29H30ClFN6O4 — CID 150127563

IUPAC2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-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(CCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H30ClFN6O4/c30-21-3-1-19(23(31)16-21)7-9-37-28(38)6-5-26(33-37)35-12-10-34(11-13-35)18-27-32-24-4-2-20(29(39)40)15-25(24)36(27)17-22-8-14-41-22/h1-6,15-16,22H,7-14,17-18H2,(H,39,40)/t22-/m0/s1
InChIKeyFANVZBORIFTZCO-QFIPXVFZSA-N
MW581.05 g/mol
LogP3.44
Rot. Bonds9

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

2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150127563) has the molecular formula C29H30ClFN6O4 and a molecular weight of 581.05 g/mol. Its IUPAC name is 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150127563
Molecular FormulaC29H30ClFN6O4
Molecular Weight581.05 g/mol
Exact Mass580.20
IUPAC Name2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-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(CCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C29H30ClFN6O4/c30-21-3-1-19(23(31)16-21)7-9-37-28(38)6-5-26(33-37)35-12-10-34(11-13-35)18-27-32-24-4-2-20(29(39)40)15-25(24)36(27)17-22-8-14-41-22/h1-6,15-16,22H,7-14,17-18H2,(H,39,40)/t22-/m0/s1
InChIKeyFANVZBORIFTZCO-QFIPXVFZSA-N
XLogP3.44
TPSA105.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-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-[2-(4-chloro-2-fluorophenyl)ethyl]-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-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150127563) is 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-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-[2-(4-chloro-2-fluorophenyl)ethyl]-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-[2-(4-chloro-2-fluorophenyl)ethyl]-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(CCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is FANVZBORIFTZCO-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30ClFN6O4/c30-21-3-1-19(23(31)16-21)7-9-37-28(38)6-5-26(33-37)35-12-10-34(11-13-35)18-27-32-24-4-2-20(29(39)40)15-25(24)36(27)17-22-8-14-41-22/h1-6,15-16,22H,7-14,17-18H2,(H,39,40)/t22-/m0/s1.
What are the key properties of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 581.05 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150127563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).