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

C23H21F3N6O — CID 155251801

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide
SMILESCC(CCNC(=O)c1cncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)c1)c1ccccc1
InChIInChI=1S/C23H21F3N6O/c1-14(15-5-3-2-4-6-15)7-8-29-22(33)17-9-16(11-28-12-17)19-10-18(23(24,25)26)20-21(27)30-13-31-32(19)20/h2-6,9-14H,7-8H2,1H3,(H,29,33)(H2,27,30,31)
InChIKeyLSDPJYFXTQINDK-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.32
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide (PubChem CID 155251801) has the molecular formula C23H21F3N6O and a molecular weight of 454.46 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide
PubChem CID155251801
Molecular FormulaC23H21F3N6O
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide
SMILESCC(CCNC(=O)c1cncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)c1)c1ccccc1
InChIInChI=1S/C23H21F3N6O/c1-14(15-5-3-2-4-6-15)7-8-29-22(33)17-9-16(11-28-12-17)19-10-18(23(24,25)26)20-21(27)30-13-31-32(19)20/h2-6,9-14H,7-8H2,1H3,(H,29,33)(H2,27,30,31)
InChIKeyLSDPJYFXTQINDK-UHFFFAOYSA-N
XLogP4.32
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide (CID 155251801) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide is CC(CCNC(=O)c1cncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)c1)c1ccccc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide?
The InChIKey is LSDPJYFXTQINDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O/c1-14(15-5-3-2-4-6-15)7-8-29-22(33)17-9-16(11-28-12-17)19-10-18(23(24,25)26)20-21(27)30-13-31-32(19)20/h2-6,9-14H,7-8H2,1H3,(H,29,33)(H2,27,30,31).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide has a molecular weight of 454.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-phenylbutyl)pyridine-3-carboxamide is sourced from PubChem (CID 155251801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).