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

C27H26F3N7O3 — CID 153329633

IUPACbenzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C27H26F3N7O3/c1-15-11-36(26(39)40-13-17-6-4-3-5-7-17)12-21(15)35-25(38)19-8-18(10-32-16(19)2)22-9-20(27(28,29)30)23-24(31)33-14-34-37(22)23/h3-10,14-15,21H,11-13H2,1-2H3,(H,35,38)(H2,31,33,34)/t15-,21+/m0/s1
InChIKeyGVYLIKSHFBUMAO-YCRPNKLZSA-N
MW553.55 g/mol
LogP4.09
Rot. Bonds5

About benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylpyridine-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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 153329633) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 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-methylpyridine-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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID153329633
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC Namebenzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESCc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C
InChIInChI=1S/C27H26F3N7O3/c1-15-11-36(26(39)40-13-17-6-4-3-5-7-17)12-21(15)35-25(38)19-8-18(10-32-16(19)2)22-9-20(27(28,29)30)23-24(31)33-14-34-37(22)23/h3-10,14-15,21H,11-13H2,1-2H3,(H,35,38)(H2,31,33,34)/t15-,21+/m0/s1
InChIKeyGVYLIKSHFBUMAO-YCRPNKLZSA-N
XLogP4.09
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.09
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-methylpyridine-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

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-methylpyridine-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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate (CID 153329633) is benzyl (3S,4S)-3-[[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylpyridine-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-methylpyridine-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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate is Cc1ncc(-c2cc(C(F)(F)F)c3c(N)ncnn23)cc1C(=O)N[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1C.
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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is GVYLIKSHFBUMAO-YCRPNKLZSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-15-11-36(26(39)40-13-17-6-4-3-5-7-17)12-21(15)35-25(38)19-8-18(10-32-16(19)2)22-9-20(27(28,29)30)23-24(31)33-14-34-37(22)23/h3-10,14-15,21H,11-13H2,1-2H3,(H,35,38)(H2,31,33,34)/t15-,21+/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-methylpyridine-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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 553.55 g/mol, XLogP of 4.09, 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-methylpyridine-3-carbonyl]amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 153329633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).