tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate

C25H29F2N3O3 — CID 130292885

IUPACtert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1F)N1CCC1
InChIInChI=1S/C25H29F2N3O3/c1-25(2,3)33-24(32)29-21-17-8-5-4-7-15(17)13-20(21)28-23(31)22(30-11-6-12-30)18-10-9-16(26)14-19(18)27/h4-5,7-10,14,20-22H,6,11-13H2,1-3H3,(H,28,31)(H,29,32)/t20-,21-,22?/m0/s1
InChIKeyGMNCJHSEKUJJEX-LGTSYYJHSA-N
MW457.52 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 130292885) has the molecular formula C25H29F2N3O3 and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID130292885
Molecular FormulaC25H29F2N3O3
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Nametert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1F)N1CCC1
InChIInChI=1S/C25H29F2N3O3/c1-25(2,3)33-24(32)29-21-17-8-5-4-7-15(17)13-20(21)28-23(31)22(30-11-6-12-30)18-10-9-16(26)14-19(18)27/h4-5,7-10,14,20-22H,6,11-13H2,1-3H3,(H,28,31)(H,29,32)/t20-,21-,22?/m0/s1
InChIKeyGMNCJHSEKUJJEX-LGTSYYJHSA-N
XLogP4.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate 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

tert-butyl N-[(1S,2S)-2-[[2-(2,4-difluorophenyl)-2-(3-methoxyazetidin-1-yl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130277537
tert-butyl N-[(2S)-2-[2-(4-fluoro-2-methoxyphenyl)propanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292809
tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292960
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(azetidin-1-yl)-2-(2-fluoro-4-methylphenyl)acetamide
CID 163732641
tert-butyl N-[(1S,2S)-2-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292899
tert-butyl N-[(2R)-2-[[(2S)-2-phenylpropanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292738
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3,3-difluoroazetidin-1-yl)-2-(2,4-difluorophenyl)acetamide;formic acid
CID 137441345
(2S)-N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277360
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277842
2-(2,4-difluorophenyl)-N-[(1S,2S)-1-(oxan-4-ylmethylamino)-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441327
tert-butyl N-[(1R,2R)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 164603518
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 130292885) is tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1F)N1CCC1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is GMNCJHSEKUJJEX-LGTSYYJHSA-N. The full InChI is InChI=1S/C25H29F2N3O3/c1-25(2,3)33-24(32)29-21-17-8-5-4-7-15(17)13-20(21)28-23(31)22(30-11-6-12-30)18-10-9-16(26)14-19(18)27/h4-5,7-10,14,20-22H,6,11-13H2,1-3H3,(H,28,31)(H,29,32)/t20-,21-,22?/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 457.52 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-[[2-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 130292885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).