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

C24H27F2N7O2 — CID 171034162

IUPACN-[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
SMILESCOc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C24H27F2N7O2/c1-13-27-18-6-5-15(9-19(18)32(13)12-20(25)26)17-7-8-33-21(17)22(35-4)29-23(31-33)28-16-10-24(3,11-16)30-14(2)34/h5-9,16,20H,10-12H2,1-4H3,(H,28,31)(H,30,34)
InChIKeyYZILOKAJQOZJNV-UHFFFAOYSA-N
MW483.52 g/mol
LogP3.80
Rot. Bonds7

About 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

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 (PubChem CID 171034162) has the molecular formula C24H27F2N7O2 and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID171034162
Molecular FormulaC24H27F2N7O2
Molecular Weight483.52 g/mol
Exact Mass483.22
IUPAC NameN-[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
SMILESCOc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12
InChIInChI=1S/C24H27F2N7O2/c1-13-27-18-6-5-15(9-19(18)32(13)12-20(25)26)17-7-8-33-21(17)22(35-4)29-23(31-33)28-16-10-24(3,11-16)30-14(2)34/h5-9,16,20H,10-12H2,1-4H3,(H,28,31)(H,30,34)
InChIKeyYZILOKAJQOZJNV-UHFFFAOYSA-N
XLogP3.80
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

N-[3-[[5-(3-ethylbenzotriazol-5-yl)-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174159997
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
N-[3-[[5-[3-(2-fluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034168
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
1-cyano-N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]cyclopropane-1-carboxamide
CID 174159941
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
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
N-[3-[[5-[3-(2,2-difluoroethyl)-2-methylbenzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 168773496
N-[3-[[5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 174160029
2-methoxy-N-[3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
CID 171034165
3-[[4-methoxy-5-(3-methylbenzotriazol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutan-1-ol
CID 170657492
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nc(C)n(CC(F)F)c4c3)c12.
What is the InChIKey of 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?
The InChIKey is YZILOKAJQOZJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O2/c1-13-27-18-6-5-15(9-19(18)32(13)12-20(25)26)17-7-8-33-21(17)22(35-4)29-23(31-33)28-16-10-24(3,11-16)30-14(2)34/h5-9,16,20H,10-12H2,1-4H3,(H,28,31)(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 483.52 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171034162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).