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

C26H26F3N9O3 — CID 139348925

IUPAC5-[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
SMILESCOc1ncc(-c2cc(Cn3cccn3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F
InChIInChI=1S/C26H26F3N9O3/c1-41-24-17(23(39)35-19-12-36(11-18(19)27)25(40)16-7-26(28,29)8-16)5-14(9-31-24)20-6-15(10-37-4-2-3-33-37)21-22(30)32-13-34-38(20)21/h2-6,9,13,16,18-19H,7-8,10-12H2,1H3,(H,35,39)(H2,30,32,34)/t18-,19+/m0/s1
InChIKeyHBEJOCJIHNQAIU-RBUKOAKNSA-N
MW569.55 g/mol
LogP1.95
Rot. Bonds7

About 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

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 (PubChem CID 139348925) has the molecular formula C26H26F3N9O3 and a molecular weight of 569.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID139348925
Molecular FormulaC26H26F3N9O3
Molecular Weight569.55 g/mol
Exact Mass569.21
IUPAC Name5-[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
SMILESCOc1ncc(-c2cc(Cn3cccn3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F
InChIInChI=1S/C26H26F3N9O3/c1-41-24-17(23(39)35-19-12-36(11-18(19)27)25(40)16-7-26(28,29)8-16)5-14(9-31-24)20-6-15(10-37-4-2-3-33-37)21-22(30)32-13-34-38(20)21/h2-6,9,13,16,18-19H,7-8,10-12H2,1H3,(H,35,39)(H2,30,32,34)/t18-,19+/m0/s1
InChIKeyHBEJOCJIHNQAIU-RBUKOAKNSA-N
XLogP1.95
TPSA145.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.55
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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-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
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-[(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
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-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
[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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2cc(Cn3cccn3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C2CC(F)(F)C2)C[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is HBEJOCJIHNQAIU-RBUKOAKNSA-N. The full InChI is InChI=1S/C26H26F3N9O3/c1-41-24-17(23(39)35-19-12-36(11-18(19)27)25(40)16-7-26(28,29)8-16)5-14(9-31-24)20-6-15(10-37-4-2-3-33-37)21-22(30)32-13-34-38(20)21/h2-6,9,13,16,18-19H,7-8,10-12H2,1H3,(H,35,39)(H2,30,32,34)/t18-,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 569.55 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139348925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).