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

C21H21F4N3O3 — CID 137441345

IUPACN-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3,3-difluoroazetidin-1-yl)-2-(2,4-difluorophenyl)acetamide;formic acid
SMILESN[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1F)N1CC(F)(F)C1.O=CO
InChIInChI=1S/C20H19F4N3O.CH2O2/c21-12-5-6-14(15(22)8-12)18(27-9-20(23,24)10-27)19(28)26-16-7-11-3-1-2-4-13(11)17(16)25;2-1-3/h1-6,8,16-18H,7,9-10,25H2,(H,26,28);1H,(H,2,3)/t16-,17-,18?;/m0./s1
InChIKeyNTCOJNYYBHSQMB-VITBPMONSA-N
MW439.41 g/mol
LogP2.40
Rot. Bonds4

About 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

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 (PubChem CID 137441345) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3,3-difluoroazetidin-1-yl)-2-(2,4-difluorophenyl)acetamide;formic acid
PubChem CID137441345
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC NameN-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(3,3-difluoroazetidin-1-yl)-2-(2,4-difluorophenyl)acetamide;formic acid
SMILESN[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1F)N1CC(F)(F)C1.O=CO
InChIInChI=1S/C20H19F4N3O.CH2O2/c21-12-5-6-14(15(22)8-12)18(27-9-20(23,24)10-27)19(28)26-16-7-11-3-1-2-4-13(11)17(16)25;2-1-3/h1-6,8,16-18H,7,9-10,25H2,(H,26,28);1H,(H,2,3)/t16-,17-,18?;/m0./s1
InChIKeyNTCOJNYYBHSQMB-VITBPMONSA-N
XLogP2.40
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277842
(2S)-N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-difluorophenyl)propanamide
CID 130277360
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-(azetidin-1-yl)-2-(2,4-difluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292885
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
3-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(2,4-difluorophenyl)-1-(3-methoxyazetidin-1-yl)propan-2-one
CID 159181158
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)butanamide
CID 130277790
2-(2,4-difluorophenyl)-N-[(1S,2S)-1-(oxan-4-ylmethylamino)-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441327
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)acetamide
CID 74251445
N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]propanamide
CID 165456832
2-amino-2-(4-fluorophenyl)-N-[(1R,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]acetamide;hydrochloride
CID 137441281
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 138016659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N[C@H]1c2ccccc2C[C@@H]1NC(=O)C(c1ccc(F)cc1F)N1CC(F)(F)C1.O=CO.
What is the InChIKey of 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?
The InChIKey is NTCOJNYYBHSQMB-VITBPMONSA-N. The full InChI is InChI=1S/C20H19F4N3O.CH2O2/c21-12-5-6-14(15(22)8-12)18(27-9-20(23,24)10-27)19(28)26-16-7-11-3-1-2-4-13(11)17(16)25;2-1-3/h1-6,8,16-18H,7,9-10,25H2,(H,26,28);1H,(H,2,3)/t16-,17-,18?;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 439.41 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137441345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).