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

C22H17ClF4N6O2 — CID 139348876

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(F)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H17ClF4N6O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)24)16-8-15(22(25,26)27)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H,29,35)(H2,28,31,32)/t17-/m0/s1
InChIKeyFOPRWKBRIKEZKA-KRWDZBQOSA-N
MW508.86 g/mol
LogP4.04
Rot. Bonds6

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide (PubChem CID 139348876) has the molecular formula C22H17ClF4N6O2 and a molecular weight of 508.86 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide
PubChem CID139348876
Molecular FormulaC22H17ClF4N6O2
Molecular Weight508.86 g/mol
Exact Mass508.10
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide
SMILESNc1ncnn2c(-c3cnc(F)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C22H17ClF4N6O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)24)16-8-15(22(25,26)27)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H,29,35)(H2,28,31,32)/t17-/m0/s1
InChIKeyFOPRWKBRIKEZKA-KRWDZBQOSA-N
XLogP4.04
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.86
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide (CID 139348876) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide is Nc1ncnn2c(-c3cnc(F)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide?
The InChIKey is FOPRWKBRIKEZKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17ClF4N6O2/c23-13-3-1-11(2-4-13)17(34)5-6-29-21(35)14-7-12(9-30-19(14)24)16-8-15(22(25,26)27)18-20(28)31-10-32-33(16)18/h1-4,7-10,17,34H,5-6H2,(H,29,35)(H2,28,31,32)/t17-/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide has a molecular weight of 508.86 g/mol, XLogP of 4.04, 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-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-2-fluoropyridine-3-carboxamide is sourced from PubChem (CID 139348876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).