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

C23H21F3N6O2 — CID 155252183

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C23H21F3N6O2/c1-13-16(22(34)28-8-7-19(33)14-5-3-2-4-6-14)9-15(11-29-13)18-10-17(23(24,25)26)20-21(27)30-12-31-32(18)20/h2-6,9-12,19,33H,7-8H2,1H3,(H,28,34)(H2,27,30,31)
InChIKeyOPZJWGHRRJFBBE-UHFFFAOYSA-N
MW470.46 g/mol
LogP3.55
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide (PubChem CID 155252183) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide
PubChem CID155252183
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C23H21F3N6O2/c1-13-16(22(34)28-8-7-19(33)14-5-3-2-4-6-14)9-15(11-29-13)18-10-17(23(24,25)26)20-21(27)30-12-31-32(18)20/h2-6,9-12,19,33H,7-8H2,1H3,(H,28,34)(H2,27,30,31)
InChIKeyOPZJWGHRRJFBBE-UHFFFAOYSA-N
XLogP3.55
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide (CID 155252183) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-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-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCCC(O)c1ccccc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide?
The InChIKey is OPZJWGHRRJFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-13-16(22(34)28-8-7-19(33)14-5-3-2-4-6-14)9-15(11-29-13)18-10-17(23(24,25)26)20-21(27)30-12-31-32(18)20/h2-6,9-12,19,33H,7-8H2,1H3,(H,28,34)(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-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(3-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide has a molecular weight of 470.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-hydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155252183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).