N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

C27H33F2N3O2 — CID 121412811

IUPACN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO
InChIInChI=1S/C27H33F2N3O2/c1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19/h4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3/t26-/m0/s1
InChIKeyOUCJPRRBOIHWAV-SANMLTNESA-N
MW469.58 g/mol
LogP4.74
Rot. Bonds9

About N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide

N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (PubChem CID 121412811) has the molecular formula C27H33F2N3O2 and a molecular weight of 469.58 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
PubChem CID121412811
Molecular FormulaC27H33F2N3O2
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC NameN-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
SMILESCC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO
InChIInChI=1S/C27H33F2N3O2/c1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19/h4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3/t26-/m0/s1
InChIKeyOUCJPRRBOIHWAV-SANMLTNESA-N
XLogP4.74
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide 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 N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The IUPAC name of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide (CID 121412811) is N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is CC(C)(C)[C@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CO.
What is the InChIKey of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
The InChIKey is OUCJPRRBOIHWAV-SANMLTNESA-N. The full InChI is InChI=1S/C27H33F2N3O2/c1-27(2,3)26(32(13-7-12-30)25(34)18-33)24-14-20(22-15-21(28)10-11-23(22)29)17-31(24)16-19-8-5-4-6-9-19/h4-6,8-11,14-15,17,26,33H,7,12-13,16,18,30H2,1-3H3/t26-/m0/s1.
What are the key properties of N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide?
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide has a molecular weight of 469.58 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide is sourced from PubChem (CID 121412811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).