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

C23H21F3N6O3 — CID 139349012

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(O)C(O)c1ccccc1
InChIInChI=1S/C23H21F3N6O3/c1-12-15(22(35)29-10-18(33)20(34)13-5-3-2-4-6-13)7-14(9-28-12)17-8-16(23(24,25)26)19-21(27)30-11-31-32(17)19/h2-9,11,18,20,33-34H,10H2,1H3,(H,29,35)(H2,27,30,31)
InChIKeyJIPVFAFNBMWUNX-UHFFFAOYSA-N
MW486.45 g/mol
LogP2.53
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide (PubChem CID 139349012) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-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-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide
PubChem CID139349012
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(O)C(O)c1ccccc1
InChIInChI=1S/C23H21F3N6O3/c1-12-15(22(35)29-10-18(33)20(34)13-5-3-2-4-6-13)7-14(9-28-12)17-8-16(23(24,25)26)19-21(27)30-11-31-32(17)19/h2-9,11,18,20,33-34H,10H2,1H3,(H,29,35)(H2,27,30,31)
InChIKeyJIPVFAFNBMWUNX-UHFFFAOYSA-N
XLogP2.53
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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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-(2,3-dihydroxy-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-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide (CID 139349012) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-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-(2,3-dihydroxy-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-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(O)C(O)c1ccccc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide?
The InChIKey is JIPVFAFNBMWUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-12-15(22(35)29-10-18(33)20(34)13-5-3-2-4-6-13)7-14(9-28-12)17-8-16(23(24,25)26)19-21(27)30-11-31-32(17)19/h2-9,11,18,20,33-34H,10H2,1H3,(H,29,35)(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-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide has a molecular weight of 486.45 g/mol, XLogP of 2.53, 6 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2,3-dihydroxy-3-phenylpropyl)-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 139349012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).