3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide

C23H21F5N6O2 — CID 155253145

IUPAC3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5(F)CCC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H21F5N6O2/c24-15-9-33(21(36)22(25)5-2-6-22)10-16(15)32-20(35)13-4-1-3-12(7-13)17-8-14(23(26,27)28)18-19(29)30-11-31-34(17)18/h1,3-4,7-8,11,15-16H,2,5-6,9-10H2,(H,32,35)(H2,29,30,31)/t15-,16+/m0/s1
InChIKeyONAQDOMJTMWQHU-JKSUJKDBSA-N
MW508.45 g/mol
LogP3.17
Rot. Bonds4

About 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide

3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide (PubChem CID 155253145) has the molecular formula C23H21F5N6O2 and a molecular weight of 508.45 g/mol. Its IUPAC name is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide
PubChem CID155253145
Molecular FormulaC23H21F5N6O2
Molecular Weight508.45 g/mol
Exact Mass508.16
IUPAC Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5(F)CCC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H21F5N6O2/c24-15-9-33(21(36)22(25)5-2-6-22)10-16(15)32-20(35)13-4-1-3-12(7-13)17-8-14(23(26,27)28)18-19(29)30-11-31-34(17)18/h1,3-4,7-8,11,15-16H,2,5-6,9-10H2,(H,32,35)(H2,29,30,31)/t15-,16+/m0/s1
InChIKeyONAQDOMJTMWQHU-JKSUJKDBSA-N
XLogP3.17
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide (CID 155253145) is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5(F)CCC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12.
What is the InChIKey of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide?
The InChIKey is ONAQDOMJTMWQHU-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H21F5N6O2/c24-15-9-33(21(36)22(25)5-2-6-22)10-16(15)32-20(35)13-4-1-3-12(7-13)17-8-14(23(26,27)28)18-19(29)30-11-31-34(17)18/h1,3-4,7-8,11,15-16H,2,5-6,9-10H2,(H,32,35)(H2,29,30,31)/t15-,16+/m0/s1.
What are the key properties of 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide?
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide has a molecular weight of 508.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155253145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).