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

C25H21F4N7O2 — CID 155251894

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccccn2)C[C@@H]1F
InChIInChI=1S/C25H21F4N7O2/c1-13-5-6-14(20-9-16(25(27,28)29)21-22(30)32-12-33-36(20)21)8-15(13)23(37)34-19-11-35(10-17(19)26)24(38)18-4-2-3-7-31-18/h2-9,12,17,19H,10-11H2,1H3,(H,34,37)(H2,30,32,33)/t17-,19+/m0/s1
InChIKeySAIWSZUWFIMMMK-PKOBYXMFSA-N
MW527.48 g/mol
LogP3.29
Rot. Bonds4

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155251894) has the molecular formula C25H21F4N7O2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155251894
Molecular FormulaC25H21F4N7O2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccccn2)C[C@@H]1F
InChIInChI=1S/C25H21F4N7O2/c1-13-5-6-14(20-9-16(25(27,28)29)21-22(30)32-12-33-36(20)21)8-15(13)23(37)34-19-11-35(10-17(19)26)24(38)18-4-2-3-7-31-18/h2-9,12,17,19H,10-11H2,1H3,(H,34,37)(H2,30,32,33)/t17-,19+/m0/s1
InChIKeySAIWSZUWFIMMMK-PKOBYXMFSA-N
XLogP3.29
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.48
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide 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]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155251894) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccccn2)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is SAIWSZUWFIMMMK-PKOBYXMFSA-N. The full InChI is InChI=1S/C25H21F4N7O2/c1-13-5-6-14(20-9-16(25(27,28)29)21-22(30)32-12-33-36(20)21)8-15(13)23(37)34-19-11-35(10-17(19)26)24(38)18-4-2-3-7-31-18/h2-9,12,17,19H,10-11H2,1H3,(H,34,37)(H2,30,32,33)/t17-,19+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 527.48 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 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,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155251894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).