5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

C25H23F4N7O4S — CID 155252024

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)c2cccc(C)c2)C[C@@H]1F
InChIInChI=1S/C25H23F4N7O4S/c1-13-4-3-5-15(6-13)41(38,39)35-10-18(26)19(11-35)34-23(37)16-7-14(9-31-24(16)40-2)20-8-17(25(27,28)29)21-22(30)32-12-33-36(20)21/h3-9,12,18-19H,10-11H2,1-2H3,(H,34,37)(H2,30,32,33)/t18-,19+/m0/s1
InChIKeyKERFSIQKNQBCFV-RBUKOAKNSA-N
MW593.56 g/mol
LogP2.85
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252024) has the molecular formula C25H23F4N7O4S and a molecular weight of 593.56 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252024
Molecular FormulaC25H23F4N7O4S
Molecular Weight593.56 g/mol
Exact Mass593.15
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)c2cccc(C)c2)C[C@@H]1F
InChIInChI=1S/C25H23F4N7O4S/c1-13-4-3-5-15(6-13)41(38,39)35-10-18(26)19(11-35)34-23(37)16-7-14(9-31-24(16)40-2)20-8-17(25(27,28)29)21-22(30)32-12-33-36(20)21/h3-9,12,18-19H,10-11H2,1-2H3,(H,34,37)(H2,30,32,33)/t18-,19+/m0/s1
InChIKeyKERFSIQKNQBCFV-RBUKOAKNSA-N
XLogP2.85
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252024) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(S(=O)(=O)c2cccc(C)c2)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)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is KERFSIQKNQBCFV-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H23F4N7O4S/c1-13-4-3-5-15(6-13)41(38,39)35-10-18(26)19(11-35)34-23(37)16-7-14(9-31-24(16)40-2)20-8-17(25(27,28)29)21-22(30)32-12-33-36(20)21/h3-9,12,18-19H,10-11H2,1-2H3,(H,34,37)(H2,30,32,33)/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]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 593.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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)-4-fluoro-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).