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

C24H20F5N7O4S — CID 155252980

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorophenyl)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)c2ccc(F)cc2)C[C@@H]1F
InChIInChI=1S/C24H20F5N7O4S/c1-40-23-15(6-12(8-31-23)19-7-16(24(27,28)29)20-21(30)32-11-33-36(19)20)22(37)34-18-10-35(9-17(18)26)41(38,39)14-4-2-13(25)3-5-14/h2-8,11,17-18H,9-10H2,1H3,(H,34,37)(H2,30,32,33)/t17-,18+/m0/s1
InChIKeySSDIXRBNHPUKQS-ZWKOTPCHSA-N
MW597.53 g/mol
LogP2.68
Rot. Bonds6

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorophenyl)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-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (PubChem CID 155252980) has the molecular formula C24H20F5N7O4S and a molecular weight of 597.53 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-(4-fluorophenyl)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-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
PubChem CID155252980
Molecular FormulaC24H20F5N7O4S
Molecular Weight597.53 g/mol
Exact Mass597.12
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorophenyl)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)c2ccc(F)cc2)C[C@@H]1F
InChIInChI=1S/C24H20F5N7O4S/c1-40-23-15(6-12(8-31-23)19-7-16(24(27,28)29)20-21(30)32-11-33-36(19)20)22(37)34-18-10-35(9-17(18)26)41(38,39)14-4-2-13(25)3-5-14/h2-8,11,17-18H,9-10H2,1H3,(H,34,37)(H2,30,32,33)/t17-,18+/m0/s1
InChIKeySSDIXRBNHPUKQS-ZWKOTPCHSA-N
XLogP2.68
TPSA144.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.53
LogP ≤ 52.68
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-(4-fluorophenyl)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-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide (CID 155252980) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)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)c2ccc(F)cc2)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-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide?
The InChIKey is SSDIXRBNHPUKQS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H20F5N7O4S/c1-40-23-15(6-12(8-31-23)19-7-16(24(27,28)29)20-21(30)32-11-33-36(19)20)22(37)34-18-10-35(9-17(18)26)41(38,39)14-4-2-13(25)3-5-14/h2-8,11,17-18H,9-10H2,1H3,(H,34,37)(H2,30,32,33)/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)-4-fluoro-1-(4-fluorophenyl)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-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide has a molecular weight of 597.53 g/mol, XLogP of 2.68, 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-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155252980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).