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

C23H20ClF3N6O2 — CID 155251819

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N6O2/c1-12-16(22(35)29-7-6-19(34)13-2-4-15(24)5-3-13)8-14(10-30-12)18-9-17(23(25,26)27)20-21(28)31-11-32-33(18)20/h2-5,8-11,19,34H,6-7H2,1H3,(H,29,35)(H2,28,31,32)/t19-/m1/s1
InChIKeyXZYPCKHEFKHFGJ-LJQANCHMSA-N
MW504.90 g/mol
LogP4.21
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide (PubChem CID 155251819) has the molecular formula C23H20ClF3N6O2 and a molecular weight of 504.90 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide
PubChem CID155251819
Molecular FormulaC23H20ClF3N6O2
Molecular Weight504.90 g/mol
Exact Mass504.13
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N6O2/c1-12-16(22(35)29-7-6-19(34)13-2-4-15(24)5-3-13)8-14(10-30-12)18-9-17(23(25,26)27)20-21(28)31-11-32-33(18)20/h2-5,8-11,19,34H,6-7H2,1H3,(H,29,35)(H2,28,31,32)/t19-/m1/s1
InChIKeyXZYPCKHEFKHFGJ-LJQANCHMSA-N
XLogP4.21
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.90
LogP ≤ 54.21
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-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide (CID 155251819) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-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-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)NCC[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide?
The InChIKey is XZYPCKHEFKHFGJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-12-16(22(35)29-7-6-19(34)13-2-4-15(24)5-3-13)8-14(10-30-12)18-9-17(23(25,26)27)20-21(28)31-11-32-33(18)20/h2-5,8-11,19,34H,6-7H2,1H3,(H,29,35)(H2,28,31,32)/t19-/m1/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide has a molecular weight of 504.90 g/mol, XLogP of 4.21, 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-[(3R)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-methylpyridine-3-carboxamide is sourced from PubChem (CID 155251819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).