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

C26H24F8N6O2 — CID 155252169

IUPAC5-[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
SMILESNc1ncnn2c(-c3cc(F)c(CF)c(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H24F8N6O2/c27-8-15-14(23(41)38-19-10-39(9-18(19)29)24(42)12-1-3-25(30,31)4-2-12)5-13(6-17(15)28)20-7-16(26(32,33)34)21-22(35)36-11-37-40(20)21/h5-7,11-12,18-19H,1-4,8-10H2,(H,38,41)(H2,35,36,37)/t18-,19+/m0/s1
InChIKeyIKPNXEHGIILSOW-RBUKOAKNSA-N
MW604.50 g/mol
LogP4.71
Rot. Bonds5

About 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

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 (PubChem CID 155252169) has the molecular formula C26H24F8N6O2 and a molecular weight of 604.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID155252169
Molecular FormulaC26H24F8N6O2
Molecular Weight604.50 g/mol
Exact Mass604.18
IUPAC Name5-[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
SMILESNc1ncnn2c(-c3cc(F)c(CF)c(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)(F)CC5)C[C@@H]4F)c3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H24F8N6O2/c27-8-15-14(23(41)38-19-10-39(9-18(19)29)24(42)12-1-3-25(30,31)4-2-12)5-13(6-17(15)28)20-7-16(26(32,33)34)21-22(35)36-11-37-40(20)21/h5-7,11-12,18-19H,1-4,8-10H2,(H,38,41)(H2,35,36,37)/t18-,19+/m0/s1
InChIKeyIKPNXEHGIILSOW-RBUKOAKNSA-N
XLogP4.71
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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)-1-(3,3-difluorocyclopentanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-fluoro-4-methylbenzamide
CID 155252761
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
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]-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclopropanecarbonyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 155252071
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,3-difluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252846
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 155252957
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252502
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-[2-hydroxy-2-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]-2-methylbenzamide
CID 155252922
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
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252924

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)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-(fluoromethyl)benzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ncnn2c(-c3cc(F)c(CF)c(C(=O)N[C@@H]4CN(C(=O)C5CCC(F)(F)CC5)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]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-(fluoromethyl)benzamide?
The InChIKey is IKPNXEHGIILSOW-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H24F8N6O2/c27-8-15-14(23(41)38-19-10-39(9-18(19)29)24(42)12-1-3-25(30,31)4-2-12)5-13(6-17(15)28)20-7-16(26(32,33)34)21-22(35)36-11-37-40(20)21/h5-7,11-12,18-19H,1-4,8-10H2,(H,38,41)(H2,35,36,37)/t18-,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)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-(fluoromethyl)benzamide?
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 has a molecular weight of 604.50 g/mol, XLogP of 4.71, 5 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]-N-[(3R,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-fluoropyrrolidin-3-yl]-3-fluoro-2-(fluoromethyl)benzamide is sourced from PubChem (CID 155252169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).