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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide

C28H31F6N7O3 — CID 139349226

IUPAC5-[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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C28H31F6N7O3/c1-15-3-4-16(9-18(15)24(42)38-20-13-40(12-19(20)29)25(43)26(2,44)28(32,33)34)21-10-17(22-23(35)36-14-37-41(21)22)11-39-7-5-27(30,31)6-8-39/h3-4,9-10,14,19-20,44H,5-8,11-13H2,1-2H3,(H,38,42)(H2,35,36,37)/t19-,20+,26?/m0/s1
InChIKeyVGTOGGPOIMFYRH-LUOUWCQUSA-N
MW627.59 g/mol
LogP3.11
Rot. Bonds6

About 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide

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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 139349226) has the molecular formula C28H31F6N7O3 and a molecular weight of 627.59 g/mol. Its IUPAC name is 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID139349226
Molecular FormulaC28H31F6N7O3
Molecular Weight627.59 g/mol
Exact Mass627.24
IUPAC Name5-[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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C28H31F6N7O3/c1-15-3-4-16(9-18(15)24(42)38-20-13-40(12-19(20)29)25(43)26(2,44)28(32,33)34)21-10-17(22-23(35)36-14-37-41(21)22)11-39-7-5-27(30,31)6-8-39/h3-4,9-10,14,19-20,44H,5-8,11-13H2,1-2H3,(H,38,42)(H2,35,36,37)/t19-,20+,26?/m0/s1
InChIKeyVGTOGGPOIMFYRH-LUOUWCQUSA-N
XLogP3.11
TPSA129.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.59
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide with MolForge

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Related Compounds

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-(3,3,3-trifluoro-2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155253096
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methylbenzamide
CID 155252174
5-[4-amino-5-[(4,4-difluoropiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(4-fluoro-1-formylpyrrolidin-3-yl)-2-methylbenzamide
CID 139364531
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methylbenzamide
CID 155251853
5-[4-amino-5-[(4,4-dimethylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252371
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)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253017
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)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155253014
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
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-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252469
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-ethyl-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]benzamide
CID 155252635
5-[4-amino-5-[(3,3-dimethylazetidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252307
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(fluoromethyl)-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252976

Frequently Asked Questions

What is the IUPAC name of 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 139349226) is 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1ccc(-c2cc(CN3CCC(F)(F)CC3)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is VGTOGGPOIMFYRH-LUOUWCQUSA-N. The full InChI is InChI=1S/C28H31F6N7O3/c1-15-3-4-16(9-18(15)24(42)38-20-13-40(12-19(20)29)25(43)26(2,44)28(32,33)34)21-10-17(22-23(35)36-14-37-41(21)22)11-39-7-5-27(30,31)6-8-39/h3-4,9-10,14,19-20,44H,5-8,11-13H2,1-2H3,(H,38,42)(H2,35,36,37)/t19-,20+,26?/m0/s1.
What are the key properties of 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide?
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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 627.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 139349226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).