methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate

C31H31FN6O5S — CID 178135499

IUPACmethyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate
SMILES[H]N=S(C)(=O)CCn1c(C(=O)N2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H31FN6O5S/c1-42-31(40)22-8-9-26-27(17-22)38(14-15-44(2,34)41)29(36-26)30(39)37-12-10-21(11-13-37)25-4-3-5-28(35-25)43-19-23-7-6-20(18-33)16-24(23)32/h3-9,16-17,21,34H,10-15,19H2,1-2H3
InChIKeyILAXLLYDDIGXPV-UHFFFAOYSA-N
MW618.69 g/mol
LogP4.50
Rot. Bonds9

About methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate

methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate (PubChem CID 178135499) has the molecular formula C31H31FN6O5S and a molecular weight of 618.69 g/mol. Its IUPAC name is methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate
PubChem CID178135499
Molecular FormulaC31H31FN6O5S
Molecular Weight618.69 g/mol
Exact Mass618.21
IUPAC Namemethyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate
SMILES[H]N=S(C)(=O)CCn1c(C(=O)N2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21
InChIInChI=1S/C31H31FN6O5S/c1-42-31(40)22-8-9-26-27(17-22)38(14-15-44(2,34)41)29(36-26)30(39)37-12-10-21(11-13-37)25-4-3-5-28(35-25)43-19-23-7-6-20(18-33)16-24(23)32/h3-9,16-17,21,34H,10-15,19H2,1-2H3
InChIKeyILAXLLYDDIGXPV-UHFFFAOYSA-N
XLogP4.50
TPSA151.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.69
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine
CID 178135608
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
CID 178135601
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 162244804
(4R)-4-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazole-8-carboxylic acid
CID 162737808
1-methylazetidine;methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-methylbenzimidazole-5-carboxylate
CID 156731273
methyl 2-[[4-[[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]oxy]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175522697
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164579408
5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane
CID 162737548
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-[[1-(difluoromethyl)cyclobutyl]methyl]benzimidazole-5-carboxylate
CID 161458875
4-[[6-[1-[[6-acetyl-1-(1,3-oxazol-2-ylmethyl)benzimidazol-2-yl]methyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 135133905
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylphenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 156731179
3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide
CID 178135381

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate (CID 178135499) is methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate is [H]N=S(C)(=O)CCn1c(C(=O)N2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(=O)OC)cc21.
What is the InChIKey of methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate?
The InChIKey is ILAXLLYDDIGXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O5S/c1-42-31(40)22-8-9-26-27(17-22)38(14-15-44(2,34)41)29(36-26)30(39)37-12-10-21(11-13-37)25-4-3-5-28(35-25)43-19-23-7-6-20(18-33)16-24(23)32/h3-9,16-17,21,34H,10-15,19H2,1-2H3.
What are the key properties of methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate?
methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate has a molecular weight of 618.69 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 178135499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).