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

C22H25F2N7O — CID 118338383

IUPAC7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3CC(F)F)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C22H25F2N7O/c1-29(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/h4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyLCIAOBKLMSVBMJ-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.94
Rot. Bonds8

About 7-[1-(2,2-difluoroethyl)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 118338383) has the molecular formula C22H25F2N7O and a molecular weight of 441.49 g/mol. Its IUPAC name is 7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide
PubChem CID118338383
Molecular FormulaC22H25F2N7O
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide
SMILESCN(C)CCN(C)c1cc(-c2ccc3c(c2)ncn3CC(F)F)c2nc[nH]c2c1C(N)=O
InChIInChI=1S/C22H25F2N7O/c1-29(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/h4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27)
InChIKeyLCIAOBKLMSVBMJ-UHFFFAOYSA-N
XLogP2.94
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
The IUPAC name of 7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide (CID 118338383) is 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-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
The canonical SMILES for 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)ncn3CC(F)F)c2nc[nH]c2c1C(N)=O.
What is the InChIKey of 7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide?
The InChIKey is LCIAOBKLMSVBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O/c1-29(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/h4-5,8-9,11-12,18H,6-7,10H2,1-3H3,(H2,25,32)(H,26,27).
What are the key properties of 7-[1-(2,2-difluoroethyl)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 441.49 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2,2-difluoroethyl)benzimidazol-5-yl]-5-[2-(dimethylamino)ethyl-methylamino]-3H-benzimidazole-4-carboxamide is sourced from PubChem (CID 118338383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).