3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide

C24H22F3N5O — CID 139349152

IUPAC3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide
SMILESCC(CCNC(=O)c1cccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)c1)c1ccccc1
InChIInChI=1S/C24H22F3N5O/c1-15(16-6-3-2-4-7-16)10-11-29-23(33)18-9-5-8-17(12-18)20-13-19(24(25,26)27)21-22(28)30-14-31-32(20)21/h2-9,12-15H,10-11H2,1H3,(H,29,33)(H2,28,30,31)
InChIKeyCFNMMUCNRIHDPN-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.92
Rot. Bonds6

About 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide (PubChem CID 139349152) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide.

Molecular Properties

Compound Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide
PubChem CID139349152
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide
SMILESCC(CCNC(=O)c1cccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)c1)c1ccccc1
InChIInChI=1S/C24H22F3N5O/c1-15(16-6-3-2-4-7-16)10-11-29-23(33)18-9-5-8-17(12-18)20-13-19(24(25,26)27)21-22(28)30-14-31-32(20)21/h2-9,12-15H,10-11H2,1H3,(H,29,33)(H2,28,30,31)
InChIKeyCFNMMUCNRIHDPN-UHFFFAOYSA-N
XLogP4.92
TPSA85.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide?
The IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide (CID 139349152) is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide.
What is the SMILES notation for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide?
The canonical SMILES for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide is CC(CCNC(=O)c1cccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)c1)c1ccccc1.
What is the InChIKey of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide?
The InChIKey is CFNMMUCNRIHDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-15(16-6-3-2-4-7-16)10-11-29-23(33)18-9-5-8-17(12-18)20-13-19(24(25,26)27)21-22(28)30-14-31-32(20)21/h2-9,12-15H,10-11H2,1H3,(H,29,33)(H2,28,30,31).
What are the key properties of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide?
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide has a molecular weight of 453.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)benzamide is sourced from PubChem (CID 139349152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).