5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C24H28F3N7O — CID 170641918

IUPAC5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC2CCN(CCF)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C24H28F3N7O/c1-15-28-19-4-3-16(13-20(19)33(15)14-21(26)27)18-7-11-34-22(18)23(35-2)30-24(31-34)29-17-5-9-32(10-6-17)12-8-25/h3-4,7,11,13,17,21H,5-6,8-10,12,14H2,1-2H3,(H,29,31)
InChIKeyOJDFDIHMPGGVKN-UHFFFAOYSA-N
MW487.53 g/mol
LogP4.17
Rot. Bonds8

About 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170641918) has the molecular formula C24H28F3N7O and a molecular weight of 487.53 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170641918
Molecular FormulaC24H28F3N7O
Molecular Weight487.53 g/mol
Exact Mass487.23
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NC2CCN(CCF)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C24H28F3N7O/c1-15-28-19-4-3-16(13-20(19)33(15)14-21(26)27)18-7-11-34-22(18)23(35-2)30-24(31-34)29-17-5-9-32(10-6-17)12-8-25/h3-4,7,11,13,17,21H,5-6,8-10,12,14H2,1-2H3,(H,29,31)
InChIKeyOJDFDIHMPGGVKN-UHFFFAOYSA-N
XLogP4.17
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170641918) is 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NC2CCN(CCF)CC2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is OJDFDIHMPGGVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O/c1-15-28-19-4-3-16(13-20(19)33(15)14-21(26)27)18-7-11-34-22(18)23(35-2)30-24(31-34)29-17-5-9-32(10-6-17)12-8-25/h3-4,7,11,13,17,21H,5-6,8-10,12,14H2,1-2H3,(H,29,31).
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 487.53 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[1-(2-fluoroethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170641918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).