4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

C17H27F2N5O4 — CID 22287770

IUPAC4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(=O)C(C)(C)NCC(F)(F)CNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C17H27F2N5O4/c1-12(25)15(2,3)21-10-17(18,19)11-22-16(4,5)13(26)6-8-23-9-7-20-14(23)24(27)28/h7,9,21-22H,6,8,10-11H2,1-5H3
InChIKeyXFRYLYGYRGEAMR-UHFFFAOYSA-N
MW403.43 g/mol
LogP1.71
Rot. Bonds12

About 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (PubChem CID 22287770) has the molecular formula C17H27F2N5O4 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
PubChem CID22287770
Molecular FormulaC17H27F2N5O4
Molecular Weight403.43 g/mol
Exact Mass403.20
IUPAC Name4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(=O)C(C)(C)NCC(F)(F)CNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C17H27F2N5O4/c1-12(25)15(2,3)21-10-17(18,19)11-22-16(4,5)13(26)6-8-23-9-7-20-14(23)24(27)28/h7,9,21-22H,6,8,10-11H2,1-5H3
InChIKeyXFRYLYGYRGEAMR-UHFFFAOYSA-N
XLogP1.71
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 22287746
2,2-difluoro-N-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
CID 53984285
4-[(3-Amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 54323124
2-(2-nitroimidazol-1-yl)-N-(2,3,3-trifluoro-2-methylbutyl)acetamide
CID 59811663
2-(2-nitroimidazol-1-yl)-N-(2,3,3-trifluoropentyl)acetamide
CID 69829212
N-(3,3-difluoropentyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 69829258
4-(3-amino-2,2-difluoropropylamino)-4-methyl-1-(2-nitro-1H-imidazol-1-yl)-3-pentanone oxime
CID 73880184
6,6-Difluoro-3,3,9,9-tetramethyl-12-(2-nitro-1H-imidazol-1-yl)-4,8-diazadodecane-2,10-dione dioxime
CID 85074932
3-[[2,2-Difluoro-3-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]propyl]amino]-3-methyl-2-oxobutanal
CID 88322615
(NE)-N-[2-[[2,2-difluoro-3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 140392506
1-(2-Nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one
CID 146647580
(NE)-N-[2-[[2,2-difluoro-3-[[(3Z)-3-hydroxyimino-2-methylbutan-2-yl]amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 9954547

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The IUPAC name of 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (CID 22287770) is 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.
What is the SMILES notation for 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The canonical SMILES for 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is CC(=O)C(C)(C)NCC(F)(F)CNC(C)(C)C(=O)CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The InChIKey is XFRYLYGYRGEAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N5O4/c1-12(25)15(2,3)21-10-17(18,19)11-22-16(4,5)13(26)6-8-23-9-7-20-14(23)24(27)28/h7,9,21-22H,6,8,10-11H2,1-5H3.
What are the key properties of 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one has a molecular weight of 403.43 g/mol, XLogP of 1.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is sourced from PubChem (CID 22287770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).