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

C25H25F5N6O2 — CID 155252542

IUPAC3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H25F5N6O2/c26-16-6-4-13(5-7-16)24(38)35-10-18(27)19(11-35)34-23(37)15-3-1-2-14(8-15)20-9-17(25(28,29)30)21-22(31)32-12-33-36(20)21/h1-3,8-9,12-13,16,18-19H,4-7,10-11H2,(H,34,37)(H2,31,32,33)/t13?,16?,18-,19+/m0/s1
InChIKeyHNSFQOTZPJDEID-LQVSYIOISA-N
MW536.51 g/mol
LogP3.80
Rot. Bonds4

About 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide (PubChem CID 155252542) has the molecular formula C25H25F5N6O2 and a molecular weight of 536.51 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-(4-fluorocyclohexanecarbonyl)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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide
PubChem CID155252542
Molecular FormulaC25H25F5N6O2
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide
SMILESNc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C25H25F5N6O2/c26-16-6-4-13(5-7-16)24(38)35-10-18(27)19(11-35)34-23(37)15-3-1-2-14(8-15)20-9-17(25(28,29)30)21-22(31)32-12-33-36(20)21/h1-3,8-9,12-13,16,18-19H,4-7,10-11H2,(H,34,37)(H2,31,32,33)/t13?,16?,18-,19+/m0/s1
InChIKeyHNSFQOTZPJDEID-LQVSYIOISA-N
XLogP3.80
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-dimethylbutanoyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252515
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-hydroxyoxane-4-carbonyl)pyrrolidin-3-yl]benzamide
CID 155251811
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,4-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155251991
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-fluorobenzamide
CID 155253032
3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluorobenzamide
CID 155252701
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
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 139348862
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 155252352
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-(fluoromethyl)benzamide
CID 155252169
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251857
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 155252071

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-(4-fluorocyclohexanecarbonyl)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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide (CID 155252542) is 3-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)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-(4-fluorocyclohexanecarbonyl)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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide is Nc1ncnn2c(-c3cccc(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)CC5)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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide?
The InChIKey is HNSFQOTZPJDEID-LQVSYIOISA-N. The full InChI is InChI=1S/C25H25F5N6O2/c26-16-6-4-13(5-7-16)24(38)35-10-18(27)19(11-35)34-23(37)15-3-1-2-14(8-15)20-9-17(25(28,29)30)21-22(31)32-12-33-36(20)21/h1-3,8-9,12-13,16,18-19H,4-7,10-11H2,(H,34,37)(H2,31,32,33)/t13?,16?,18-,19+/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-(4-fluorocyclohexanecarbonyl)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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide has a molecular weight of 536.51 g/mol, XLogP of 3.80, 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-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).