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

C24H20F5N7O2S — CID 155252212

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1csc(C(=O)N2C[C@H](F)[C@H](NC(=O)c3cc(-c4cc(C(F)(F)F)c5c(N)ncnn45)c(F)cc3C)C2)n1
InChIInChI=1S/C24H20F5N7O2S/c1-10-3-15(25)13(18-5-14(24(27,28)29)19-20(30)31-9-32-36(18)19)4-12(10)21(37)34-17-7-35(6-16(17)26)23(38)22-33-11(2)8-39-22/h3-5,8-9,16-17H,6-7H2,1-2H3,(H,34,37)(H2,30,31,32)/t16-,17+/m0/s1
InChIKeyROMNLKSJLPEVRO-DLBZAZTESA-N
MW565.53 g/mol
LogP3.80
Rot. Bonds4

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155252212) has the molecular formula C24H20F5N7O2S and a molecular weight of 565.53 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-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155252212
Molecular FormulaC24H20F5N7O2S
Molecular Weight565.53 g/mol
Exact Mass565.13
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1csc(C(=O)N2C[C@H](F)[C@H](NC(=O)c3cc(-c4cc(C(F)(F)F)c5c(N)ncnn45)c(F)cc3C)C2)n1
InChIInChI=1S/C24H20F5N7O2S/c1-10-3-15(25)13(18-5-14(24(27,28)29)19-20(30)31-9-32-36(18)19)4-12(10)21(37)34-17-7-35(6-16(17)26)23(38)22-33-11(2)8-39-22/h3-5,8-9,16-17H,6-7H2,1-2H3,(H,34,37)(H2,30,31,32)/t16-,17+/m0/s1
InChIKeyROMNLKSJLPEVRO-DLBZAZTESA-N
XLogP3.80
TPSA118.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.53
LogP ≤ 53.80
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-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155252212) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1csc(C(=O)N2C[C@H](F)[C@H](NC(=O)c3cc(-c4cc(C(F)(F)F)c5c(N)ncnn45)c(F)cc3C)C2)n1.
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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is ROMNLKSJLPEVRO-DLBZAZTESA-N. The full InChI is InChI=1S/C24H20F5N7O2S/c1-10-3-15(25)13(18-5-14(24(27,28)29)19-20(30)31-9-32-36(18)19)4-12(10)21(37)34-17-7-35(6-16(17)26)23(38)22-33-11(2)8-39-22/h3-5,8-9,16-17H,6-7H2,1-2H3,(H,34,37)(H2,30,31,32)/t16-,17+/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-(4-methyl-1,3-thiazole-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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide has a molecular weight of 565.53 g/mol, XLogP of 3.80, 4 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-(4-methyl-1,3-thiazole-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155252212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).