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

C26H19F8N7O3 — CID 155252507

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cn2)C[C@@H]1F
InChIInChI=1S/C26H19F8N7O3/c1-11-4-16(27)14(20-6-15(25(29,30)31)21-22(35)37-10-38-41(20)21)5-13(11)23(42)39-19-9-40(8-17(19)28)24(43)18-3-2-12(7-36-18)44-26(32,33)34/h2-7,10,17,19H,8-9H2,1H3,(H,39,42)(H2,35,37,38)/t17-,19+/m0/s1
InChIKeyUIVGHUZTWJMZCQ-PKOBYXMFSA-N
MW629.47 g/mol
LogP4.33
Rot. Bonds5

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

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155252507) has the molecular formula C26H19F8N7O3 and a molecular weight of 629.47 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155252507
Molecular FormulaC26H19F8N7O3
Molecular Weight629.47 g/mol
Exact Mass629.14
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cn2)C[C@@H]1F
InChIInChI=1S/C26H19F8N7O3/c1-11-4-16(27)14(20-6-15(25(29,30)31)21-22(35)37-10-38-41(20)21)5-13(11)23(42)39-19-9-40(8-17(19)28)24(43)18-3-2-12(7-36-18)44-26(32,33)34/h2-7,10,17,19H,8-9H2,1H3,(H,39,42)(H2,35,37,38)/t17-,19+/m0/s1
InChIKeyUIVGHUZTWJMZCQ-PKOBYXMFSA-N
XLogP4.33
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide (CID 155252507) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide is Cc1cc(F)c(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cn2)C[C@@H]1F.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is UIVGHUZTWJMZCQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C26H19F8N7O3/c1-11-4-16(27)14(20-6-15(25(29,30)31)21-22(35)37-10-38-41(20)21)5-13(11)23(42)39-19-9-40(8-17(19)28)24(43)18-3-2-12(7-36-18)44-26(32,33)34/h2-7,10,17,19H,8-9H2,1H3,(H,39,42)(H2,35,37,38)/t17-,19+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 629.47 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-fluoro-N-[(3R,4S)-4-fluoro-1-[5-(trifluoromethoxy)pyridine-2-carbonyl]pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155252507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).