2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

C27H23ClF2N4O2 — CID 56971113

IUPAC2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C27H23ClF2N4O2/c1-27(2)12-16-22-21(32-26(33-22)34-23-17(28)4-3-5-19(23)30)11-15(24(16)36-27)25(35)31-20-10-14(13-6-7-13)8-9-18(20)29/h3-5,8-11,13H,6-7,12H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeyLSFHEMHCSCEXRH-UHFFFAOYSA-N
MW508.96 g/mol
LogP7.08
Rot. Bonds5

About 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 56971113) has the molecular formula C27H23ClF2N4O2 and a molecular weight of 508.96 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID56971113
Molecular FormulaC27H23ClF2N4O2
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C27H23ClF2N4O2/c1-27(2)12-16-22-21(32-26(33-22)34-23-17(28)4-3-5-19(23)30)11-15(24(16)36-27)25(35)31-20-10-14(13-6-7-13)8-9-18(20)29/h3-5,8-11,13H,6-7,12H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeyLSFHEMHCSCEXRH-UHFFFAOYSA-N
XLogP7.08
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-6-fluoroanilino)-N-[4-(2-cyclopropylethynyl)-3-fluorophenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
CID 71766655
N-(3-Chloro-4-fluoro-phenyl)-2-{2,6-dichloro-3-[(2,2-dimethyl-propionylamino)-methyl]-phenylamino}-6-(2-fluoroethoxy)-1-methyl-1H-benzimidazole-5-carboxylic acid amide
CID 86669641
2-[2-chloro-5-[[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]methyl]anilino]-N-(cyclopropylmethyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908258
N-(4-chloro-2-fluorophenyl)-2-[2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 56837793
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-(Cyclopropylmethyl)-2-[(3,5-dichloropyridin-4-yl)amino]-7,7-dimethyl-7,8-dihydro-1H-furo[3,2-e]benzimidazole-5-carboxamide
CID 56968711
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 56971113) is 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)Nc3cc(C4CC4)ccc3F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is LSFHEMHCSCEXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O2/c1-27(2)12-16-22-21(32-26(33-22)34-23-17(28)4-3-5-19(23)30)11-15(24(16)36-27)25(35)31-20-10-14(13-6-7-13)8-9-18(20)29/h3-5,8-11,13H,6-7,12H2,1-2H3,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-(5-cyclopropyl-2-fluorophenyl)-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 56971113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).