N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

C22H23F3N8O2 — CID 171034172

IUPACN-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCOc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C22H23F3N8O2/c1-12(34)28-21(2)9-14(10-21)26-20-27-19(35-3)18-15(6-7-32(18)30-20)13-4-5-16-17(8-13)33(31-29-16)11-22(23,24)25/h4-8,14H,9-11H2,1-3H3,(H,26,30)(H,28,34)
InChIKeyNJOBPFZRKBGNKD-UHFFFAOYSA-N
MW488.47 g/mol
LogP3.18
Rot. Bonds6

About N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide

N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (PubChem CID 171034172) has the molecular formula C22H23F3N8O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
PubChem CID171034172
Molecular FormulaC22H23F3N8O2
Molecular Weight488.47 g/mol
Exact Mass488.19
IUPAC NameN-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide
SMILESCOc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12
InChIInChI=1S/C22H23F3N8O2/c1-12(34)28-21(2)9-14(10-21)26-20-27-19(35-3)18-15(6-7-32(18)30-20)13-4-5-16-17(8-13)33(31-29-16)11-22(23,24)25/h4-8,14H,9-11H2,1-3H3,(H,26,30)(H,28,34)
InChIKeyNJOBPFZRKBGNKD-UHFFFAOYSA-N
XLogP3.18
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The IUPAC name of N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide (CID 171034172) is N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide.
What is the SMILES notation for N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The canonical SMILES for N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is COc1nc(NC2CC(C)(NC(C)=O)C2)nn2ccc(-c3ccc4nnn(CC(F)(F)F)c4c3)c12.
What is the InChIKey of N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
The InChIKey is NJOBPFZRKBGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N8O2/c1-12(34)28-21(2)9-14(10-21)26-20-27-19(35-3)18-15(6-7-32(18)30-20)13-4-5-16-17(8-13)33(31-29-16)11-22(23,24)25/h4-8,14H,9-11H2,1-3H3,(H,26,30)(H,28,34).
What are the key properties of N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide?
N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide has a molecular weight of 488.47 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-methoxy-5-[3-(2,2,2-trifluoroethyl)benzotriazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclobutyl]acetamide is sourced from PubChem (CID 171034172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).