(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C30H39F3N6O2 — CID 24951807

IUPAC(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C30H39F3N6O2/c1-30(2,3)26(38(15-13-22(34)17-31)29(41)37-14-7-10-23(37)19-40)28-35-27(24-16-21(32)11-12-25(24)33)36-39(28)18-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,26,40H,7,10,13-15,17-19,34H2,1-3H3/t22-,23-,26?/m1/s1
InChIKeyQZNJIZRLBHJKHW-JIISWEIGSA-N
MW572.68 g/mol
LogP4.92
Rot. Bonds10

About (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 24951807) has the molecular formula C30H39F3N6O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID24951807
Molecular FormulaC30H39F3N6O2
Molecular Weight572.68 g/mol
Exact Mass572.31
IUPAC Name(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)N1CCC[C@@H]1CO
InChIInChI=1S/C30H39F3N6O2/c1-30(2,3)26(38(15-13-22(34)17-31)29(41)37-14-7-10-23(37)19-40)28-35-27(24-16-21(32)11-12-25(24)33)36-39(28)18-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,26,40H,7,10,13-15,17-19,34H2,1-3H3/t22-,23-,26?/m1/s1
InChIKeyQZNJIZRLBHJKHW-JIISWEIGSA-N
XLogP4.92
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24951808
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24951449
(2S)-N-(3-aminopropyl)-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 24952163
N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]piperidine-1-carboxamide
CID 24956075
1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea
CID 24956442
N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]pyridine-3-carboxamide
CID 24955714
N-[(3R)-3-amino-4-fluorobutyl]-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-propoxyacetamide;ethane
CID 143680565
N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
CID 66592898
N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
CID 74372309
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]oxolane-2-carboxamide
CID 24953935
acetylene;N-(3-amino-4,4-difluorobutyl)-N-[(1R)-1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 143680535
N-(3-amino-4-fluorobutyl)-N-[1-[2-benzyl-5-(5-chloro-2-fluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 74372306

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 24951807) is (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CC(C)(C)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)N(CC[C@@H](N)CF)C(=O)N1CCC[C@@H]1CO.
What is the InChIKey of (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is QZNJIZRLBHJKHW-JIISWEIGSA-N. The full InChI is InChI=1S/C30H39F3N6O2/c1-30(2,3)26(38(15-13-22(34)17-31)29(41)37-14-7-10-23(37)19-40)28-35-27(24-16-21(32)11-12-25(24)33)36-39(28)18-20-8-5-4-6-9-20/h4-6,8-9,11-12,16,22-23,26,40H,7,10,13-15,17-19,34H2,1-3H3/t22-,23-,26?/m1/s1.
What are the key properties of (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 572.68 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3R)-3-amino-4-fluorobutyl]-N-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 24951807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).