benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate

C27H23F6N7O3 — CID 153329496

IUPACbenzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C(F)(F)F
InChIInChI=1S/C27H23F6N7O3/c1-14-10-39(25(42)43-12-15-5-3-2-4-6-15)11-19(14)38-24(41)17-7-16(9-35-22(17)27(31,32)33)20-8-18(26(28,29)30)21-23(34)36-13-37-40(20)21/h2-9,13-14,19H,10-12H2,1H3,(H,38,41)(H2,34,36,37)/t14-,19+/m0/s1
InChIKeyNWDYFUSDWSGBKP-IFXJQAMLSA-N
MW607.52 g/mol
LogP4.80
Rot. Bonds5

About benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate

benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 153329496) has the molecular formula C27H23F6N7O3 and a molecular weight of 607.52 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID153329496
Molecular FormulaC27H23F6N7O3
Molecular Weight607.52 g/mol
Exact Mass607.18
IUPAC Namebenzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C(F)(F)F
InChIInChI=1S/C27H23F6N7O3/c1-14-10-39(25(42)43-12-15-5-3-2-4-6-15)11-19(14)38-24(41)17-7-16(9-35-22(17)27(31,32)33)20-8-18(26(28,29)30)21-23(34)36-13-37-40(20)21/h2-9,13-14,19H,10-12H2,1H3,(H,38,41)(H2,34,36,37)/t14-,19+/m0/s1
InChIKeyNWDYFUSDWSGBKP-IFXJQAMLSA-N
XLogP4.80
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.52
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3S,4S)-1-(3,3-difluorocyclobutanecarbonyl)-4-methylpyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155252412
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251875
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-(1-benzyl-5-oxopyrrolidin-3-yl)-2-methoxypyridine-3-carboxamide
CID 155252821
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzamide
CID 155252352
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,6-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155252411
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251595
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(piperidine-1-carbonyl)pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 139349232
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R)-4-fluoro-1-(4-fluorobenzoyl)pyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155261558
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[4-fluoro-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251692
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-fluoro-2-methylpropanoyl)pyrrolidin-3-yl]-2-methylbenzamide
CID 155251857
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-1-(2,5-difluorobenzoyl)-4-fluoropyrrolidin-3-yl]-2-methylpyridine-3-carboxamide
CID 155252221
5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-N-[(3R,4S)-4-fluoro-1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
CID 155251796

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate (CID 153329496) is benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1NC(=O)c1cc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cnc1C(F)(F)F.
What is the InChIKey of benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is NWDYFUSDWSGBKP-IFXJQAMLSA-N. The full InChI is InChI=1S/C27H23F6N7O3/c1-14-10-39(25(42)43-12-15-5-3-2-4-6-15)11-19(14)38-24(41)17-7-16(9-35-22(17)27(31,32)33)20-8-18(26(28,29)30)21-23(34)36-13-37-40(20)21/h2-9,13-14,19H,10-12H2,1H3,(H,38,41)(H2,34,36,37)/t14-,19+/m0/s1.
What are the key properties of benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 607.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-(trifluoromethyl)pyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 153329496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).