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

C24H22F4N6O3 — CID 139349367

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1cccc(F)c1
InChIInChI=1S/C24H22F4N6O3/c1-12-16(22(36)31-10-23(2,37)20(35)13-4-3-5-15(25)6-13)7-14(9-30-12)18-8-17(24(26,27)28)19-21(29)32-11-33-34(18)19/h3-9,11,20,35,37H,10H2,1-2H3,(H,31,36)(H2,29,32,33)
InChIKeyAGSVMSHEKVPBEM-UHFFFAOYSA-N
MW518.47 g/mol
LogP3.05
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide (PubChem CID 139349367) has the molecular formula C24H22F4N6O3 and a molecular weight of 518.47 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-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-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
PubChem CID139349367
Molecular FormulaC24H22F4N6O3
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1cccc(F)c1
InChIInChI=1S/C24H22F4N6O3/c1-12-16(22(36)31-10-23(2,37)20(35)13-4-3-5-15(25)6-13)7-14(9-30-12)18-8-17(24(26,27)28)19-21(29)32-11-33-34(18)19/h3-9,11,20,35,37H,10H2,1-2H3,(H,31,36)(H2,29,32,33)
InChIKeyAGSVMSHEKVPBEM-UHFFFAOYSA-N
XLogP3.05
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 53.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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-(3-fluorophenyl)-2,3-dihydroxy-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-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide (CID 139349367) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-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-(3-fluorophenyl)-2,3-dihydroxy-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-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC(C)(O)C(O)c1cccc(F)c1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide?
The InChIKey is AGSVMSHEKVPBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N6O3/c1-12-16(22(36)31-10-23(2,37)20(35)13-4-3-5-15(25)6-13)7-14(9-30-12)18-8-17(24(26,27)28)19-21(29)32-11-33-34(18)19/h3-9,11,20,35,37H,10H2,1-2H3,(H,31,36)(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-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[3-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 3.05, 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-[3-(3-fluorophenyl)-2,3-dihydroxy-2-methylpropyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 139349367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).