1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone

C13H15F2IN6O2 — CID 163894296

IUPAC1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone
SMILESCc1nc2nonc2c(N)c1CN1CCN(C(=O)C(F)(F)I)CC1
InChIInChI=1S/C13H15F2IN6O2/c1-7-8(9(17)10-11(18-7)20-24-19-10)6-21-2-4-22(5-3-21)12(23)13(14,15)16/h2-6,17H2,1H3
InChIKeyQEFZFFYGDMDMEX-UHFFFAOYSA-N
MW452.20 g/mol
LogP1.18
Rot. Bonds3

About 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone

1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone (PubChem CID 163894296) has the molecular formula C13H15F2IN6O2 and a molecular weight of 452.20 g/mol. Its IUPAC name is 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone.

Molecular Properties

Compound Name1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone
PubChem CID163894296
Molecular FormulaC13H15F2IN6O2
Molecular Weight452.20 g/mol
Exact Mass452.03
IUPAC Name1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone
SMILESCc1nc2nonc2c(N)c1CN1CCN(C(=O)C(F)(F)I)CC1
InChIInChI=1S/C13H15F2IN6O2/c1-7-8(9(17)10-11(18-7)20-24-19-10)6-21-2-4-22(5-3-21)12(23)13(14,15)16/h2-6,17H2,1H3
InChIKeyQEFZFFYGDMDMEX-UHFFFAOYSA-N
XLogP1.18
TPSA101.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone with MolForge

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Related Compounds

4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazine-1-carboxylic acid
CID 139369472
6-[[4-(1-fluoroethylsulfonyl)piperazin-1-yl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
CID 158593772
1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 139375959
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazine-1-carboxylic acid
CID 66621937
2-(4-aminophenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 119857160
2-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-4-(1,1-difluoroethyl)pyrimidine-5-carbonitrile
CID 134229581
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110646579
6-[[6-(difluoromethyl)-3-pyridinyl]methyl]-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-7-amine
CID 139390808
2-amino-1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 126782606
3-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503167
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethylpiperazine-1-carboxamide
CID 51078843
4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]-2-(1,1-difluoroethoxy)benzonitrile
CID 160675456

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone?
The IUPAC name of 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone (CID 163894296) is 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone.
What is the SMILES notation for 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone?
The canonical SMILES for 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone is Cc1nc2nonc2c(N)c1CN1CCN(C(=O)C(F)(F)I)CC1.
What is the InChIKey of 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone?
The InChIKey is QEFZFFYGDMDMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2IN6O2/c1-7-8(9(17)10-11(18-7)20-24-19-10)6-21-2-4-22(5-3-21)12(23)13(14,15)16/h2-6,17H2,1H3.
What are the key properties of 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone?
1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone has a molecular weight of 452.20 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]piperazin-1-yl]-2,2-difluoro-2-iodoethanone is sourced from PubChem (CID 163894296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).