2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine

C38H50FN7O4S — CID 178135608

IUPAC2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine
SMILESCC.CCCON(C)CC.CSCCn1c(C(=O)N2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(N)=O)cc21
InChIInChI=1S/C30H29FN6O3S.C6H15NO.C2H6/c1-41-14-13-37-26-16-21(28(33)38)7-8-25(26)35-29(37)30(39)36-11-9-20(10-12-36)24-3-2-4-27(34-24)40-18-22-6-5-19(17-32)15-23(22)31;1-4-6-8-7(3)5-2;1-2/h2-8,15-16,20H,9-14,18H2,1H3,(H2,33,38);4-6H2,1-3H3;1-2H3
InChIKeyGTQNUPJKVUVCPZ-UHFFFAOYSA-N
MW719.93 g/mol
LogP6.81
Rot. Bonds13

About 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine

2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine (PubChem CID 178135608) has the molecular formula C38H50FN7O4S and a molecular weight of 719.93 g/mol. Its IUPAC name is 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine.

Molecular Properties

Compound Name2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine
PubChem CID178135608
Molecular FormulaC38H50FN7O4S
Molecular Weight719.93 g/mol
Exact Mass719.36
IUPAC Name2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine
SMILESCC.CCCON(C)CC.CSCCn1c(C(=O)N2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(N)=O)cc21
InChIInChI=1S/C30H29FN6O3S.C6H15NO.C2H6/c1-41-14-13-37-26-16-21(28(33)38)7-8-25(26)35-29(37)30(39)36-11-9-20(10-12-36)24-3-2-4-27(34-24)40-18-22-6-5-19(17-32)15-23(22)31;1-4-6-8-7(3)5-2;1-2/h2-8,15-16,20H,9-14,18H2,1H3,(H2,33,38);4-6H2,1-3H3;1-2H3
InChIKeyGTQNUPJKVUVCPZ-UHFFFAOYSA-N
XLogP6.81
TPSA139.60 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.93
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-[2-(methylsulfonimidoyl)ethyl]benzimidazole-5-carboxylate
CID 178135499
3-[2-(aminomethylideneamino)ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxamide
CID 178135381
aminomethanol;carbanide;2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[(1-oxothietan-2-yl)methyl]benzimidazole-5-carboxamide;2-methanidylpropane;tungsten
CID 178135724
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 134611115
(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
3-fluoro-4-[[6-[1-[5-(2H-tetrazol-5-yl)pyridine-2-carbonyl]piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 164602358
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
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
N-tert-butyl-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[3-(trifluoromethyl)cyclobutyl]benzimidazole-5-carboxamide
CID 178135726
2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]pyrazol-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxamide
CID 178135468
N-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[2-(trifluoromethoxy)ethyl]benzimidazole-5-carboxamide
CID 178135574
methyl 2-[[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1,3-benzothiazole-6-carboxylate
CID 178135601

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine?
The IUPAC name of 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) is 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine.
What is the SMILES notation for 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine?
The canonical SMILES for 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine is CC.CCCON(C)CC.CSCCn1c(C(=O)N2CCC(c3cccc(OCc4ccc(C#N)cc4F)n3)CC2)nc2ccc(C(N)=O)cc21.
What is the InChIKey of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine?
The InChIKey is GTQNUPJKVUVCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O3S.C6H15NO.C2H6/c1-41-14-13-37-26-16-21(28(33)38)7-8-25(26)35-29(37)30(39)36-11-9-20(10-12-36)24-3-2-4-27(34-24)40-18-22-6-5-19(17-32)15-23(22)31;1-4-6-8-7(3)5-2;1-2/h2-8,15-16,20H,9-14,18H2,1H3,(H2,33,38);4-6H2,1-3H3;1-2H3.
What are the key properties of 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine?
2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine has a molecular weight of 719.93 g/mol, XLogP of 6.81, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidine-1-carbonyl]-3-(2-methylsulfanylethyl)benzimidazole-5-carboxamide;ethane;N-methyl-N-propoxyethanamine is sourced from PubChem (CID 178135608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).