tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

C34H42F5N3O4 — CID 175942823

IUPACtert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41F2N3O2.C2HF3O2/c1-31(2,3)29(35-18-23-14-15-36(20-23)30(38)39-32(4,5)6)28-16-24(26-17-25(33)12-13-27(26)34)21-37(28)19-22-10-8-7-9-11-22;3-2(4,5)1(6)7/h7-13,16-17,21,23,29,35H,14-15,18-20H2,1-6H3;(H,6,7)/t23-,29+;/m1./s1
InChIKeyJTIAITXTZOCAIM-BNXXYTHISA-N
MW651.72 g/mol
LogP8.05
Rot. Bonds7

About tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175942823) has the molecular formula C34H42F5N3O4 and a molecular weight of 651.72 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175942823
Molecular FormulaC34H42F5N3O4
Molecular Weight651.72 g/mol
Exact Mass651.31
IUPAC Nametert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](CN[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C32H41F2N3O2.C2HF3O2/c1-31(2,3)29(35-18-23-14-15-36(20-23)30(38)39-32(4,5)6)28-16-24(26-17-25(33)12-13-27(26)34)21-37(28)19-22-10-8-7-9-11-22;3-2(4,5)1(6)7/h7-13,16-17,21,23,29,35H,14-15,18-20H2,1-6H3;(H,6,7)/t23-,29+;/m1./s1
InChIKeyJTIAITXTZOCAIM-BNXXYTHISA-N
XLogP8.05
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.72
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid 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

(3R)-3-[[[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 139432835
(2R)-2-amino-3-[2-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 130454175
tert-butyl 3-[[[[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-(oxan-4-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 90458052
3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl carbamate
CID 137440135
(2S)-4-amino-2-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propylamino]-4-oxobutanoic acid
CID 175290363
9H-fluoren-9-ylmethyl 5-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]pentanoate
CID 149220078
[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-4-(9H-fluoren-9-yl)butyl] carbamate
CID 146216533
2-trimethylsilylethyl N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]propyl]carbamate
CID 140753100
(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]-[(1S)-3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-1-carboxypropyl]amino]-4-oxobutanoic acid
CID 175290322
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 177311111
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 175942823) is tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CC[C@H](CN[C@@H](c2cc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is JTIAITXTZOCAIM-BNXXYTHISA-N. The full InChI is InChI=1S/C32H41F2N3O2.C2HF3O2/c1-31(2,3)29(35-18-23-14-15-36(20-23)30(38)39-32(4,5)6)28-16-24(26-17-25(33)12-13-27(26)34)21-37(28)19-22-10-8-7-9-11-22;3-2(4,5)1(6)7/h7-13,16-17,21,23,29,35H,14-15,18-20H2,1-6H3;(H,6,7)/t23-,29+;/m1./s1.
What are the key properties of tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 651.72 g/mol, XLogP of 8.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]methyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175942823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).