5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine

C22H27F2N7 — CID 170643143

IUPAC5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine
SMILESCN1CCCC1.Cc1nc(N)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C17H16F2N6.C5H11N/c1-9-16-12(5-6-25(16)23-17(20)21-9)11-3-4-13-14(7-11)24(8-15(18)19)10(2)22-13;1-6-4-2-3-5-6/h3-7,15H,8H2,1-2H3,(H2,20,23);2-5H2,1H3
InChIKeyAYWBPKJFOMQATC-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.92
Rot. Bonds3

About 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine

5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine (PubChem CID 170643143) has the molecular formula C22H27F2N7 and a molecular weight of 427.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine
PubChem CID170643143
Molecular FormulaC22H27F2N7
Molecular Weight427.50 g/mol
Exact Mass427.23
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine
SMILESCN1CCCC1.Cc1nc(N)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C17H16F2N6.C5H11N/c1-9-16-12(5-6-25(16)23-17(20)21-9)11-3-4-13-14(7-11)24(8-15(18)19)10(2)22-13;1-6-4-2-3-5-6/h3-7,15H,8H2,1-2H3,(H2,20,23);2-5H2,1H3
InChIKeyAYWBPKJFOMQATC-UHFFFAOYSA-N
XLogP3.92
TPSA77.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine (CID 170643143) is 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine is CN1CCCC1.Cc1nc(N)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine?
The InChIKey is AYWBPKJFOMQATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6.C5H11N/c1-9-16-12(5-6-25(16)23-17(20)21-9)11-3-4-13-14(7-11)24(8-15(18)19)10(2)22-13;1-6-4-2-3-5-6/h3-7,15H,8H2,1-2H3,(H2,20,23);2-5H2,1H3.
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine?
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine has a molecular weight of 427.50 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methylpyrrolo[2,1-f][1,2,4]triazin-2-amine;1-methylpyrrolidine is sourced from PubChem (CID 170643143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).