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

C25H19F6N7O2 — CID 155252461

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1c(F)cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccncc2F)C[C@@H]1F
InChIInChI=1S/C25H19F6N7O2/c1-11-14(23(39)36-19-9-37(8-18(19)28)24(40)13-2-3-33-7-17(13)27)4-12(5-16(11)26)20-6-15(25(29,30)31)21-22(32)34-10-35-38(20)21/h2-7,10,18-19H,8-9H2,1H3,(H,36,39)(H2,32,34,35)/t18-,19+/m0/s1
InChIKeyXIPFQPPELQPCQC-RBUKOAKNSA-N
MW563.46 g/mol
LogP3.57
Rot. Bonds4

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155252461) has the molecular formula C25H19F6N7O2 and a molecular weight of 563.46 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155252461
Molecular FormulaC25H19F6N7O2
Molecular Weight563.46 g/mol
Exact Mass563.15
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1c(F)cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccncc2F)C[C@@H]1F
InChIInChI=1S/C25H19F6N7O2/c1-11-14(23(39)36-19-9-37(8-18(19)28)24(40)13-2-3-33-7-17(13)27)4-12(5-16(11)26)20-6-15(25(29,30)31)21-22(32)34-10-35-38(20)21/h2-7,10,18-19H,8-9H2,1H3,(H,36,39)(H2,32,34,35)/t18-,19+/m0/s1
InChIKeyXIPFQPPELQPCQC-RBUKOAKNSA-N
XLogP3.57
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide 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)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251837
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
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,5-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155252221
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-N-[(3R,4S)-1-(3,5-difluoropyridine-4-carbonyl)-4-fluoropyrrolidin-3-yl]benzamide
CID 155252103
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252411
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251809
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155261558
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251595
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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252117
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155252461) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1c(F)cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccncc2F)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is XIPFQPPELQPCQC-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H19F6N7O2/c1-11-14(23(39)36-19-9-37(8-18(19)28)24(40)13-2-3-33-7-17(13)27)4-12(5-16(11)26)20-6-15(25(29,30)31)21-22(32)34-10-35-38(20)21/h2-7,10,18-19H,8-9H2,1H3,(H,36,39)(H2,32,34,35)/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]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 563.46 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3-fluoropyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155252461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).