5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine

C23H26F3N7O — CID 170642696

IUPAC5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C)C[C@H]2F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C23H26F3N7O/c1-13-27-18-5-4-14(10-19(18)32(13)12-20(25)26)15-6-9-33-21(15)22(34-3)29-23(30-33)28-17-7-8-31(2)11-16(17)24/h4-6,9-10,16-17,20H,7-8,11-12H2,1-3H3,(H,28,30)/t16-,17-/m1/s1
InChIKeyGDRQQDOXYPSRML-IAGOWNOFSA-N
MW473.50 g/mol
LogP3.78
Rot. Bonds6

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

5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642696) has the molecular formula C23H26F3N7O and a molecular weight of 473.50 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-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-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642696
Molecular FormulaC23H26F3N7O
Molecular Weight473.50 g/mol
Exact Mass473.22
IUPAC Name5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(N[C@@H]2CCN(C)C[C@H]2F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C23H26F3N7O/c1-13-27-18-5-4-14(10-19(18)32(13)12-20(25)26)15-6-9-33-21(15)22(34-3)29-23(30-33)28-17-7-8-31(2)11-16(17)24/h4-6,9-10,16-17,20H,7-8,11-12H2,1-3H3,(H,28,30)/t16-,17-/m1/s1
InChIKeyGDRQQDOXYPSRML-IAGOWNOFSA-N
XLogP3.78
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643016
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
5-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
CID 170642282
5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-N-[(3S,4S)-3-ethyl-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642233
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034162
curium;5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(2-methylpropyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642354
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3R,4S)-1-(3-ethynyloxetan-3-yl)-3-fluoropiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170643092
1-[(3S,4R)-4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-prop-1-en-2-ylpiperidin-1-yl]ethanone
CID 170642439
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(4R)-3,3-difluoro-1-(trideuteriomethyl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641945
5-[3-(2,2-difluoroethyl)-7-fluorobenzotriazol-5-yl]-N-[(3R,4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170641871
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-[(3S,4R)-4-fluoro-1-(3-methyloxetan-3-yl)pyrrolidin-3-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 170642555
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-N-(3,3-difluoro-1-methylpiperidin-4-yl)-4-(trideuteriomethoxy)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803499

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-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-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642696) is 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-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-[(3R,4R)-3-fluoro-1-methylpiperidin-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-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(N[C@@H]2CCN(C)C[C@H]2F)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is GDRQQDOXYPSRML-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H26F3N7O/c1-13-27-18-5-4-14(10-19(18)32(13)12-20(25)26)15-6-9-33-21(15)22(34-3)29-23(30-33)28-17-7-8-31(2)11-16(17)24/h4-6,9-10,16-17,20H,7-8,11-12H2,1-3H3,(H,28,30)/t16-,17-/m1/s1.
What are the key properties of 5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 473.50 g/mol, XLogP of 3.78, 6 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-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).