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

C24H22F4N6O2 — CID 139349162

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)Cc1ccc(F)cc1
InChIInChI=1S/C24H22F4N6O2/c1-13-17(22(35)31-11-23(2,36)9-14-3-5-16(25)6-4-14)7-15(10-30-13)19-8-18(24(26,27)28)20-21(29)32-12-33-34(19)20/h3-8,10,12,36H,9,11H2,1-2H3,(H,31,35)(H2,29,32,33)
InChIKeyMKCCQKPOPKTENU-UHFFFAOYSA-N
MW502.47 g/mol
LogP3.56
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide (PubChem CID 139349162) has the molecular formula C24H22F4N6O2 and a molecular weight of 502.47 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
PubChem CID139349162
Molecular FormulaC24H22F4N6O2
Molecular Weight502.47 g/mol
Exact Mass502.17
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)Cc1ccc(F)cc1
InChIInChI=1S/C24H22F4N6O2/c1-13-17(22(35)31-11-23(2,36)9-14-3-5-16(25)6-4-14)7-15(10-30-13)19-8-18(24(26,27)28)20-21(29)32-12-33-34(19)20/h3-8,10,12,36H,9,11H2,1-2H3,(H,31,35)(H2,29,32,33)
InChIKeyMKCCQKPOPKTENU-UHFFFAOYSA-N
XLogP3.56
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 53.56
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-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-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-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide (CID 139349162) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-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-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-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-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)Cc1ccc(F)cc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide?
The InChIKey is MKCCQKPOPKTENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O2/c1-13-17(22(35)31-11-23(2,36)9-14-3-5-16(25)6-4-14)7-15(10-30-13)19-8-18(24(26,27)28)20-21(29)32-12-33-34(19)20/h3-8,10,12,36H,9,11H2,1-2H3,(H,31,35)(H2,29,32,33).
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide has a molecular weight of 502.47 g/mol, XLogP of 3.56, 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-(4-fluorophenyl)-2-hydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 139349162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).