5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C23H25F3N8O3 — CID 170079545

IUPAC5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(CN)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)C2CC(F)(F)C2)CC1F
InChIInChI=1S/C23H25F3N8O3/c1-37-21-14(2-12(7-29-21)17-3-11(6-27)18-19(28)30-10-31-34(17)18)20(35)32-16-9-33(8-15(16)24)22(36)13-4-23(25,26)5-13/h2-3,7,10,13,15-16H,4-6,8-9,27H2,1H3,(H,32,35)(H2,28,30,31)
InChIKeyQXQAXSIQOWCIRQ-UHFFFAOYSA-N
MW518.50 g/mol
LogP1.16
Rot. Bonds6

About 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 170079545) has the molecular formula C23H25F3N8O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID170079545
Molecular FormulaC23H25F3N8O3
Molecular Weight518.50 g/mol
Exact Mass518.20
IUPAC Name5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(CN)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)C2CC(F)(F)C2)CC1F
InChIInChI=1S/C23H25F3N8O3/c1-37-21-14(2-12(7-29-21)17-3-11(6-27)18-19(28)30-10-31-34(17)18)20(35)32-16-9-33(8-15(16)24)22(36)13-4-23(25,26)5-13/h2-3,7,10,13,15-16H,4-6,8-9,27H2,1H3,(H,32,35)(H2,28,30,31)
InChIKeyQXQAXSIQOWCIRQ-UHFFFAOYSA-N
XLogP1.16
TPSA153.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide with MolForge

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Related Compounds

5-[4-amino-5-[(4-methylpiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252562
5-[4-amino-5-(pyrazol-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348925
5-(4-amino-5-cyclopropylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348656
5-[4-amino-5-[(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252525
5-[4-amino-5-[(5-phenylimidazol-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139348893
2,2-difluoroethyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155635175
5-(4-amino-5-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-N-[(4S)-4-fluoro-1-(4-fluorocyclohexanecarbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 159975998
5-[4-amino-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251764
5-[4-amino-5-[(3,3-difluoroazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253055
cyclopropyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155635180
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252011
[1-(trifluoromethyl)cyclopropyl]methyl (3R,4S)-3-[[5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methoxypyridine-3-carbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 155635206

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 170079545) is 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(CN)c3c(N)ncnn23)cc1C(=O)NC1CN(C(=O)C2CC(F)(F)C2)CC1F.
What is the InChIKey of 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is QXQAXSIQOWCIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N8O3/c1-37-21-14(2-12(7-29-21)17-3-11(6-27)18-19(28)30-10-31-34(17)18)20(35)32-16-9-33(8-15(16)24)22(36)13-4-23(25,26)5-13/h2-3,7,10,13,15-16H,4-6,8-9,27H2,1H3,(H,32,35)(H2,28,30,31).
What are the key properties of 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 518.50 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-5-(aminomethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[1-(3,3-difluorocyclobutanecarbonyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 170079545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).