1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide

C25H17ClF3N5O — CID 134362714

IUPAC1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide
SMILESCCCc1nc2c(C(N)=O)cc(-c3ccnc(F)c3F)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C25H17ClF3N5O/c1-2-3-19-33-22-14(25(30)35)10-12(13-6-8-32-24(29)21(13)28)11-18(22)34(19)17-7-9-31-23-15(26)4-5-16(27)20(17)23/h4-11H,2-3H2,1H3,(H2,30,35)
InChIKeyULNLLMWCBKMLNR-UHFFFAOYSA-N
MW495.89 g/mol
LogP5.76
Rot. Bonds5

About 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide

1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide (PubChem CID 134362714) has the molecular formula C25H17ClF3N5O and a molecular weight of 495.89 g/mol. Its IUPAC name is 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide.

Molecular Properties

Compound Name1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide
PubChem CID134362714
Molecular FormulaC25H17ClF3N5O
Molecular Weight495.89 g/mol
Exact Mass495.11
IUPAC Name1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide
SMILESCCCc1nc2c(C(N)=O)cc(-c3ccnc(F)c3F)cc2n1-c1ccnc2c(Cl)ccc(F)c12
InChIInChI=1S/C25H17ClF3N5O/c1-2-3-19-33-22-14(25(30)35)10-12(13-6-8-32-24(29)21(13)28)11-18(22)34(19)17-7-9-31-23-15(26)4-5-16(27)20(17)23/h4-11H,2-3H2,1H3,(H2,30,35)
InChIKeyULNLLMWCBKMLNR-UHFFFAOYSA-N
XLogP5.76
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.89
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propylbenzimidazol-5-yl]-2-pyridinyl]carbamate
CID 140855051
6-(2,3-difluoro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)benzimidazole-4-carboxamide
CID 134362515
1-(5,8-difluoroquinolin-4-yl)-6-morpholin-4-yl-2-propylbenzimidazole-4-carboxamide
CID 134361708
[4-[7-carbamoyl-3-(8-chloro-5-fluoroquinolin-4-yl)-2-propan-2-ylbenzimidazol-5-yl]-2-pyridinyl]carbamic acid
CID 134362755
N-(1-aminoethylidene)-6-(2-amino-3-fluoro-4-pyridinyl)-1-(8-chloro-5-fluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboximidamide
CID 142311575
1-(5,8-difluoroquinolin-4-yl)-6-(2-fluoro-6-methyl-4-pyridinyl)-2-methylbenzimidazole-4-carboxamide
CID 134362588
ethyl 6-(2-chloro-4-pyridinyl)-1-(5,8-difluoroquinolin-4-yl)-2-methylbenzimidazole-4-carboxylate
CID 134362539
1-(5,8-dichloroquinolin-4-yl)-2-methyl-6-pyridin-4-ylbenzimidazole-4-carboxylic acid
CID 134362562
methyl 1-(5-chloro-8-fluoroquinolin-4-yl)-2-ethyl-6-morpholin-4-ylbenzimidazole-4-carboxylate
CID 134362241
1-(6,8-difluoroquinolin-4-yl)-6-morpholin-4-yl-2-propylbenzimidazole-4-carboxylic acid
CID 134362089
4-[3-(5,8-difluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]-3-fluoropyridin-2-amine
CID 134373015
4-[3-(8-chloro-5-fluoroquinolin-4-yl)-2-methyl-7-(5-methyl-1H-1,2,4-triazol-3-yl)benzimidazol-5-yl]pyridine-2-carbonitrile
CID 134381252

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide?
The IUPAC name of 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide (CID 134362714) is 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide.
What is the SMILES notation for 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide?
The canonical SMILES for 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide is CCCc1nc2c(C(N)=O)cc(-c3ccnc(F)c3F)cc2n1-c1ccnc2c(Cl)ccc(F)c12.
What is the InChIKey of 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide?
The InChIKey is ULNLLMWCBKMLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O/c1-2-3-19-33-22-14(25(30)35)10-12(13-6-8-32-24(29)21(13)28)11-18(22)34(19)17-7-9-31-23-15(26)4-5-16(27)20(17)23/h4-11H,2-3H2,1H3,(H2,30,35).
What are the key properties of 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide?
1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide has a molecular weight of 495.89 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-5-fluoroquinolin-4-yl)-6-(2,3-difluoro-4-pyridinyl)-2-propylbenzimidazole-4-carboxamide is sourced from PubChem (CID 134362714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).