ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate

C25H17ClF2N4O2 — CID 134362539

IUPACethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Cl)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H17ClF2N4O2/c1-3-34-25(33)16-10-15(14-6-8-29-21(26)12-14)11-20-23(16)31-13(2)32(20)19-7-9-30-24-18(28)5-4-17(27)22(19)24/h4-12H,3H2,1-2H3
InChIKeyULNZGFSEHVXFES-UHFFFAOYSA-N
MW478.89 g/mol
LogP6.05
Rot. Bonds4

About ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate

ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate (PubChem CID 134362539) has the molecular formula C25H17ClF2N4O2 and a molecular weight of 478.89 g/mol. Its IUPAC name is ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
PubChem CID134362539
Molecular FormulaC25H17ClF2N4O2
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Nameethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccnc(Cl)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12
InChIInChI=1S/C25H17ClF2N4O2/c1-3-34-25(33)16-10-15(14-6-8-29-21(26)12-14)11-20-23(16)31-13(2)32(20)19-7-9-30-24-18(28)5-4-17(27)22(19)24/h4-12H,3H2,1-2H3
InChIKeyULNZGFSEHVXFES-UHFFFAOYSA-N
XLogP6.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate with MolForge

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Related Compounds

(R)-methyl 5-Chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinate
CID 11519896
Methyl 5-chloropyrimido(4,5-c)quinoline-8-carboxylate
CID 50942242
Methyl 4-[3-[1-(5,7-difluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]-2-fluorobenzoate
CID 86566601
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370273
Methyl 2-fluoro-4-[3-[1-(7-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370365
Methyl 2-fluoro-4-[3-[1-(5-methylquinolin-6-yl)ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 141370377
4-(2-Chloro-6-methyl-phenylamino)-imidazo[1,5-a]quinoxaline-6-carboxylic acid methyl ester
CID 44319377
Methyl 2-fluoro-4-[3-[1-(7-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 155520114
Methyl 2-fluoro-4-[3-[1-(5-fluoroquinolin-6-yl)propyl]imidazo[4,5-b]pyrazin-5-yl]benzoate
CID 155550702
Methyl 4-[1-(4-fluorophenyl)-2-methylimidazo[4,5-c]quinolin-8-yl]benzoate
CID 168269416
Methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]pyridine-3-carboxylate
CID 57335649
6-(2-Amino-3-fluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 134362535

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
The IUPAC name of ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate (CID 134362539) is ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate.
What is the SMILES notation for ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
The canonical SMILES for ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate is CCOC(=O)c1cc(-c2ccnc(Cl)c2)cc2c1nc(C)n2-c1ccnc2c(F)ccc(F)c12.
What is the InChIKey of ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
The InChIKey is ULNZGFSEHVXFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O2/c1-3-34-25(33)16-10-15(14-6-8-29-21(26)12-14)11-20-23(16)31-13(2)32(20)19-7-9-30-24-18(28)5-4-17(27)22(19)24/h4-12H,3H2,1-2H3.
What are the key properties of ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate?
ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate has a molecular weight of 478.89 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate is sourced from PubChem (CID 134362539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).