7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide

C48H56F4N14O2 — CID 118338760

IUPAC7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCC(F)(F)CC2)c2nc[nH]c2c1C(N)=O.CN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3CC(F)F)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C26H31F2N7O.C22H25F2N7O/c1-33(2)10-11-34(3)21-13-18(23-24(31-14-30-23)22(21)25(29)36)16-4-5-20-19(12-16)32-15-35(20)17-6-8-26(27,28)9-7-17;1-29(2)6-7-30(3)17-9-14(20-21(27-11-26-20)19(17)22(25)32)13-4-5-16-15(8-13)28-12-31(16)10-18(23)24/h4-5,12-15,17H,6-11H2,1-3H3,(H2,29,36)(H,30,31);4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyRSABLILLFLSPLG-UHFFFAOYSA-N
MW937.06 g/mol
LogP7.37
Rot. Bonds15

About 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide

7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide (PubChem CID 118338760) has the molecular formula C48H56F4N14O2 and a molecular weight of 937.06 g/mol. Its IUPAC name is 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide
PubChem CID118338760
Molecular FormulaC48H56F4N14O2
Molecular Weight937.06 g/mol
Exact Mass936.46
IUPAC Name7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCC(F)(F)CC2)c2nc[nH]c2c1C(N)=O.CN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3CC(F)F)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C26H31F2N7O.C22H25F2N7O/c1-33(2)10-11-34(3)21-13-18(23-24(31-14-30-23)22(21)25(29)36)16-4-5-20-19(12-16)32-15-35(20)17-6-8-26(27,28)9-7-17;1-29(2)6-7-30(3)17-9-14(20-21(27-11-26-20)19(17)22(25)32)13-4-5-16-15(8-13)28-12-31(16)10-18(23)24/h4-5,12-15,17H,6-11H2,1-3H3,(H2,29,36)(H,30,31);4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyRSABLILLFLSPLG-UHFFFAOYSA-N
XLogP7.37
TPSA192.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.06
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide (CID 118338760) is 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide.
What is the SMILES notation for 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide is CN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3C2CCC(F)(F)CC2)c2nc[nH]c2c1C(N)=O.CN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3CC(F)F)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
The InChIKey is RSABLILLFLSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2N7O.C22H25F2N7O/c1-33(2)10-11-34(3)21-13-18(23-24(31-14-30-23)22(21)25(29)36)16-4-5-20-19(12-16)32-15-35(20)17-6-8-26(27,28)9-7-17;1-29(2)6-7-30(3)17-9-14(20-21(27-11-26-20)19(17)22(25)32)13-4-5-16-15(8-13)28-12-31(16)10-18(23)24/h4-5,12-15,17H,6-11H2,1-3H3,(H2,29,36)(H,30,31);4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27).
What are the key properties of 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide has a molecular weight of 937.06 g/mol, XLogP of 7.37, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(4,4-difluorocyclohexyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide;7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).