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

C23H25F2N7O2 — CID 170642282

IUPAC5-[[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
SMILESCOc1nc(NC2CCC(=O)N(C)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C23H25F2N7O2/c1-13-26-17-6-4-14(10-18(17)31(13)12-19(24)25)16-8-9-32-21(16)22(34-3)28-23(29-32)27-15-5-7-20(33)30(2)11-15/h4,6,8-10,15,19H,5,7,11-12H2,1-3H3,(H,27,29)
InChIKeyVJXZXIGMFJFLOG-UHFFFAOYSA-N
MW469.50 g/mol
LogP3.36
Rot. Bonds6

About 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

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 (PubChem CID 170642282) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[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
PubChem CID170642282
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name5-[[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
SMILESCOc1nc(NC2CCC(=O)N(C)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C23H25F2N7O2/c1-13-26-17-6-4-14(10-18(17)31(13)12-19(24)25)16-8-9-32-21(16)22(34-3)28-23(29-32)27-15-5-7-20(33)30(2)11-15/h4,6,8-10,15,19H,5,7,11-12H2,1-3H3,(H,27,29)
InChIKeyVJXZXIGMFJFLOG-UHFFFAOYSA-N
XLogP3.36
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
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
4-[[5-[3-(2,2-difluoroethyl)-7-fluoro-2-methylbenzimidazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657301
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
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpyrrolidin-2-one
CID 174202903
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
3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylpiperidin-2-one
CID 174200231
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
2-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclobutyl]oxyethanol
CID 170642539
N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-5-[3-(3,3-difluoropropyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 176803681
1-[(3S)-3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrrolidin-1-yl]ethanone
CID 170642437

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(NC2CCC(=O)N(C)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 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?
The InChIKey is VJXZXIGMFJFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-13-26-17-6-4-14(10-18(17)31(13)12-19(24)25)16-8-9-32-21(16)22(34-3)28-23(29-32)27-15-5-7-20(33)30(2)11-15/h4,6,8-10,15,19H,5,7,11-12H2,1-3H3,(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 469.50 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170642282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).