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

C30H29ClFN5O4 — CID 150004401

IUPAC2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4ccc(=O)n(CCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H29ClFN5O4/c31-22-3-1-19(24(32)16-22)9-13-37-29(38)6-5-25(34-37)20-7-11-35(12-8-20)18-28-33-26-4-2-21(30(39)40)15-27(26)36(28)17-23-10-14-41-23/h1-7,15-16,23H,8-14,17-18H2,(H,39,40)/t23-/m0/s1
InChIKeyDBZCKCORMUQUII-QHCPKHFHSA-N
MW578.04 g/mol
LogP4.40
Rot. Bonds9

About 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 150004401) has the molecular formula C30H29ClFN5O4 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
PubChem CID150004401
Molecular FormulaC30H29ClFN5O4
Molecular Weight578.04 g/mol
Exact Mass577.19
IUPAC Name2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CC=C(c4ccc(=O)n(CCc5ccc(Cl)cc5F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C30H29ClFN5O4/c31-22-3-1-19(24(32)16-22)9-13-37-29(38)6-5-25(34-37)20-7-11-35(12-8-20)18-28-33-26-4-2-21(30(39)40)15-27(26)36(28)17-23-10-14-41-23/h1-7,15-16,23H,8-14,17-18H2,(H,39,40)/t23-/m0/s1
InChIKeyDBZCKCORMUQUII-QHCPKHFHSA-N
XLogP4.40
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.04
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 150004401) is 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC=C(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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?
The InChIKey is DBZCKCORMUQUII-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29ClFN5O4/c31-22-3-1-19(24(32)16-22)9-13-37-29(38)6-5-25(34-37)20-7-11-35(12-8-20)18-28-33-26-4-2-21(30(39)40)15-27(26)36(28)17-23-10-14-41-23/h1-7,15-16,23H,8-14,17-18H2,(H,39,40)/t23-/m0/s1.
What are the key properties of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-6-oxopyridazin-3-yl]-3,6-dihydro-2H-pyridin-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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 578.04 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 150004401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).