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

C25H19F6N7O2 — CID 155253097

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncc(F)cc2F)C[C@@H]1F
InChIInChI=1S/C25H19F6N7O2/c1-11-2-3-12(19-6-15(25(29,30)31)21-22(32)34-10-35-38(19)21)4-14(11)23(39)36-18-9-37(8-17(18)28)24(40)20-16(27)5-13(26)7-33-20/h2-7,10,17-18H,8-9H2,1H3,(H,36,39)(H2,32,34,35)/t17-,18+/m0/s1
InChIKeyOXBCPFJAVXEOLQ-ZWKOTPCHSA-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]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155253097) 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]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155253097
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]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncc(F)cc2F)C[C@@H]1F
InChIInChI=1S/C25H19F6N7O2/c1-11-2-3-12(19-6-15(25(29,30)31)21-22(32)34-10-35-38(19)21)4-14(11)23(39)36-18-9-37(8-17(18)28)24(40)20-16(27)5-13(26)7-33-20/h2-7,10,17-18H,8-9H2,1H3,(H,36,39)(H2,32,34,35)/t17-,18+/m0/s1
InChIKeyOXBCPFJAVXEOLQ-ZWKOTPCHSA-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

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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-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide (CID 155253097) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-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]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide is Cc1ccc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ncc(F)cc2F)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is OXBCPFJAVXEOLQ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H19F6N7O2/c1-11-2-3-12(19-6-15(25(29,30)31)21-22(32)34-10-35-38(19)21)4-14(11)23(39)36-18-9-37(8-17(18)28)24(40)20-16(27)5-13(26)7-33-20/h2-7,10,17-18H,8-9H2,1H3,(H,36,39)(H2,32,34,35)/t17-,18+/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-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-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]-N-[(3R,4S)-1-(3,5-difluoropyridine-2-carbonyl)-4-fluoropyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155253097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).