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

C24H20F5N7O2S — CID 155252359

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1nc(C(=O)N2C[C@H](F)[C@H](NC(=O)c3cc(-c4cc(C(F)(F)F)c5c(N)ncnn45)c(F)cc3C)C2)cs1
InChIInChI=1S/C24H20F5N7O2S/c1-10-3-15(25)13(19-5-14(24(27,28)29)20-21(30)31-9-32-36(19)20)4-12(10)22(37)34-17-7-35(6-16(17)26)23(38)18-8-39-11(2)33-18/h3-5,8-9,16-17H,6-7H2,1-2H3,(H,34,37)(H2,30,31,32)/t16-,17+/m0/s1
InChIKeyNQUISIGRVANIJR-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-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (PubChem CID 155252359) 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-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
PubChem CID155252359
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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
SMILESCc1nc(C(=O)N2C[C@H](F)[C@H](NC(=O)c3cc(-c4cc(C(F)(F)F)c5c(N)ncnn45)c(F)cc3C)C2)cs1
InChIInChI=1S/C24H20F5N7O2S/c1-10-3-15(25)13(19-5-14(24(27,28)29)20-21(30)31-9-32-36(19)20)4-12(10)22(37)34-17-7-35(6-16(17)26)23(38)18-8-39-11(2)33-18/h3-5,8-9,16-17H,6-7H2,1-2H3,(H,34,37)(H2,30,31,32)/t16-,17+/m0/s1
InChIKeyNQUISIGRVANIJR-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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide with MolForge

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Related Compounds

US12409171, Name RG-0014055
CID 155424580
2-fluoro-N-(6-(4-(4-fluorophenyl)-1-(1-(thiazole-4-carbonyl)piperidin-4-yl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538673
US12409171, Name RG-0014043
CID 155424429
US9777000, Example 1.3
CID 78322329
US9777000, Example 2.29
CID 90383082
US9777000, Example 3.6
CID 90383084
US9777000, Example 2.28
CID 90383087
US9777000, Example 2.2
CID 90383180
US9777000, Example 2.19
CID 90383183
US9777000, Example 2.6
CID 90383335
US9777000, Example 2.4
CID 90383336
US9777000, Example 2.8
CID 90383339

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-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide (CID 155252359) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is Cc1nc(C(=O)N2C[C@H](F)[C@H](NC(=O)c3cc(-c4cc(C(F)(F)F)c5c(N)ncnn45)c(F)cc3C)C2)cs1.
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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide?
The InChIKey is NQUISIGRVANIJR-DLBZAZTESA-N. The full InChI is InChI=1S/C24H20F5N7O2S/c1-10-3-15(25)13(19-5-14(24(27,28)29)20-21(30)31-9-32-36(19)20)4-12(10)22(37)34-17-7-35(6-16(17)26)23(38)18-8-39-11(2)33-18/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-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-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-(2-methyl-1,3-thiazole-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 155252359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).