5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide

C23H22ClF5N6O3 — CID 155252214

IUPAC5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide
SMILESCC(C)(O)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c(F)cc2Cl)C1
InChIInChI=1S/C23H22ClF5N6O3/c1-22(2,38)6-18(36)34-7-15(26)16(8-34)33-21(37)10-3-11(14(25)5-13(10)24)17-4-12(23(27,28)29)19-20(30)31-9-32-35(17)19/h3-5,9,15-16,38H,6-8H2,1-2H3,(H,33,37)(H2,30,31,32)/t15-,16+/m0/s1
InChIKeyJZNACIZMQIJQRP-JKSUJKDBSA-N
MW560.91 g/mol
LogP3.23
Rot. Bonds5

About 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide (PubChem CID 155252214) has the molecular formula C23H22ClF5N6O3 and a molecular weight of 560.91 g/mol. Its IUPAC name is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide
PubChem CID155252214
Molecular FormulaC23H22ClF5N6O3
Molecular Weight560.91 g/mol
Exact Mass560.14
IUPAC Name5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide
SMILESCC(C)(O)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c(F)cc2Cl)C1
InChIInChI=1S/C23H22ClF5N6O3/c1-22(2,38)6-18(36)34-7-15(26)16(8-34)33-21(37)10-3-11(14(25)5-13(10)24)17-4-12(23(27,28)29)19-20(30)31-9-32-35(17)19/h3-5,9,15-16,38H,6-8H2,1-2H3,(H,33,37)(H2,30,31,32)/t15-,16+/m0/s1
InChIKeyJZNACIZMQIJQRP-JKSUJKDBSA-N
XLogP3.23
TPSA125.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.91
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]pyrrolidin-3-yl]benzamide
CID 155251620
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-[(2R)-3,3,3-trifluoro-2-hydroxypropanoyl]pyrrolidin-3-yl]benzamide
CID 155251731
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxypropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252053
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-3-fluoro-N-[(3R,4S)-4-fluoro-1-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252502
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxybenzamide
CID 155253077
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-2-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251840
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251809
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(2-fluorobenzoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252117
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(6-methylpyridazine-3-carbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251613
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-N-[(3R,4S)-4-fluoro-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155252675
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-3-fluoro-N-[(3R,4S)-4-fluoro-1-(3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]benzamide
CID 155252924
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,2-difluorocyclopropanecarbonyl)-4-fluoropyrrolidin-3-yl]-4-fluoro-2-methoxybenzamide
CID 155253048

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide (CID 155252214) is 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide is CC(C)(O)CC(=O)N1C[C@H](F)[C@H](NC(=O)c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c(F)cc2Cl)C1.
What is the InChIKey of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide?
The InChIKey is JZNACIZMQIJQRP-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H22ClF5N6O3/c1-22(2,38)6-18(36)34-7-15(26)16(8-34)33-21(37)10-3-11(14(25)5-13(10)24)17-4-12(23(27,28)29)19-20(30)31-9-32-35(17)19/h3-5,9,15-16,38H,6-8H2,1-2H3,(H,33,37)(H2,30,31,32)/t15-,16+/m0/s1.
What are the key properties of 5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide?
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide has a molecular weight of 560.91 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-chloro-4-fluoro-N-[(3R,4S)-4-fluoro-1-(3-hydroxy-3-methylbutanoyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 155252214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).