5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C30H22ClF2N5O2 — CID 123695599

IUPAC5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc(F)c(-c4nc5ncc(Cl)cc5[nH]4)c3)cc12
InChIInChI=1S/C30H22ClF2N5O2/c1-34-30(39)26-21-12-19(24(38(2)3)13-25(21)40-27(26)15-4-7-18(32)8-5-15)16-6-9-22(33)20(10-16)28-36-23-11-17(31)14-35-29(23)37-28/h4-14H,1-3H3,(H,34,39)(H,35,36,37)
InChIKeyRVLWDYMVTFAODA-UHFFFAOYSA-N
MW557.99 g/mol
LogP7.06
Rot. Bonds5

About 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123695599) has the molecular formula C30H22ClF2N5O2 and a molecular weight of 557.99 g/mol. Its IUPAC name is 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID123695599
Molecular FormulaC30H22ClF2N5O2
Molecular Weight557.99 g/mol
Exact Mass557.14
IUPAC Name5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc(F)c(-c4nc5ncc(Cl)cc5[nH]4)c3)cc12
InChIInChI=1S/C30H22ClF2N5O2/c1-34-30(39)26-21-12-19(24(38(2)3)13-25(21)40-27(26)15-4-7-18(32)8-5-15)16-6-9-22(33)20(10-16)28-36-23-11-17(31)14-35-29(23)37-28/h4-14H,1-3H3,(H,34,39)(H,35,36,37)
InChIKeyRVLWDYMVTFAODA-UHFFFAOYSA-N
XLogP7.06
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.99
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-(3-(2,4-difluorophenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine-7-carbonyl)-6-methoxy-1-methyl-1H-indol-3-yl)-N,N-dimethyl-2-oxoacetamide
CID 44426974
N-Cyclohexyl-2-[(3,5-dichloropyridin-4-yl)amino]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968260
2-((3,5-Dichloropyridin-4-yl)amino)-N-(2-fluoro-4-(trifluoromethyl)phenyl)-7,7-dimethyl-7,8-dihydro-1H-benzofuro[4,5-d]imidazole-5-carboxamide
CID 56968267
2-[(3,5-Dichloropyridin-4-yl)amino]-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968481
N-Cyclohexyl-2-[(2,6-dichlorophenyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968482
N-(cyclohexylmethyl)-2-[(3,5-dichloro-4-pyridinyl)amino]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56968925
2-[(3,5-dichloropyridin-4-yl)amino]-7-methyl-N-[4-(trifluoromethyl)phenyl]-3H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968927
N-(cyclohexylmethyl)-2-[(3,5-dichloro-4-pyridinyl)amino]-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968928
2-(2,6-dichloroanilino)-N-(6-methoxy-3-pyridinyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56969153
2-(2-chloro-6-fluoroanilino)-N-(cyclohexylmethyl)-7-methyl-3H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56969375
2-[(2,6-Dichlorophenyl)amino]-7,7-dimethyl-N-[5-(trifluoromethyl)pyridin-2-yl]-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56970442
2-(2-chloro-6-fluoroanilino)-N-(5-chloro-2-pyridinyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
CID 56970893

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 123695599) is 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3ccc(F)c(-c4nc5ncc(Cl)cc5[nH]4)c3)cc12.
What is the InChIKey of 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is RVLWDYMVTFAODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClF2N5O2/c1-34-30(39)26-21-12-19(24(38(2)3)13-25(21)40-27(26)15-4-7-18(32)8-5-15)16-6-9-22(33)20(10-16)28-36-23-11-17(31)14-35-29(23)37-28/h4-14H,1-3H3,(H,34,39)(H,35,36,37).
What are the key properties of 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 557.99 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)-4-fluorophenyl]-6-(dimethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123695599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).