5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide

C23H19ClF6N6O2 — CID 155252248

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)C5CC(F)(F)C5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H19ClF6N6O2/c24-14-2-1-10(17-4-13(23(28,29)30)18-19(31)32-9-33-36(17)18)3-12(14)20(37)34-16-8-35(7-15(16)25)21(38)11-5-22(26,27)6-11/h1-4,9,11,15-16H,5-8H2,(H,34,37)(H2,31,32,33)/t15-,16+/m0/s1
InChIKeyLXFSSANKPUZIEG-JKSUJKDBSA-N
MW560.89 g/mol
LogP3.97
Rot. Bonds4

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide (PubChem CID 155252248) has the molecular formula C23H19ClF6N6O2 and a molecular weight of 560.89 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
PubChem CID155252248
Molecular FormulaC23H19ClF6N6O2
Molecular Weight560.89 g/mol
Exact Mass560.12
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)C5CC(F)(F)C5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C23H19ClF6N6O2/c24-14-2-1-10(17-4-13(23(28,29)30)18-19(31)32-9-33-36(17)18)3-12(14)20(37)34-16-8-35(7-15(16)25)21(38)11-5-22(26,27)6-11/h1-4,9,11,15-16H,5-8H2,(H,34,37)(H2,31,32,33)/t15-,16+/m0/s1
InChIKeyLXFSSANKPUZIEG-JKSUJKDBSA-N
XLogP3.97
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide with MolForge

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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]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide (CID 155252248) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3ccc(Cl)c(C(=O)N[C@@H]4CN(C(=O)C5CC(F)(F)C5)C[C@@H]4F)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]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
The InChIKey is LXFSSANKPUZIEG-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H19ClF6N6O2/c24-14-2-1-10(17-4-13(23(28,29)30)18-19(31)32-9-33-36(17)18)3-12(14)20(37)34-16-8-35(7-15(16)25)21(38)11-5-22(26,27)6-11/h1-4,9,11,15-16H,5-8H2,(H,34,37)(H2,31,32,33)/t15-,16+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide has a molecular weight of 560.89 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-chloro-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).