2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride

C20H21Cl2F2N3O2 — CID 170425442

IUPAC2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
SMILESCc1c(-c2ccc(NC(=O)C(N)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-].Cl
InChIInChI=1S/C20H20ClF2N3O2.ClH/c1-10-17(16(21)6-7-26(10)28)11-2-4-13(5-3-11)25-19(27)18(24)12-8-14-15(9-12)20(14,22)23;/h2-7,12,14-15,18H,8-9,24H2,1H3,(H,25,27);1H/t12?,14-,15+,18?;
InChIKeyFAANYGUGMXPYIA-UJDYBABHSA-N
MW444.31 g/mol
LogP3.93
Rot. Bonds4

About 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride

2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride (PubChem CID 170425442) has the molecular formula C20H21Cl2F2N3O2 and a molecular weight of 444.31 g/mol. Its IUPAC name is 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
PubChem CID170425442
Molecular FormulaC20H21Cl2F2N3O2
Molecular Weight444.31 g/mol
Exact Mass443.10
IUPAC Name2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride
SMILESCc1c(-c2ccc(NC(=O)C(N)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-].Cl
InChIInChI=1S/C20H20ClF2N3O2.ClH/c1-10-17(16(21)6-7-26(10)28)11-2-4-13(5-3-11)25-19(27)18(24)12-8-14-15(9-12)20(14,22)23;/h2-7,12,14-15,18H,8-9,24H2,1H3,(H,25,27);1H/t12?,14-,15+,18?;
InChIKeyFAANYGUGMXPYIA-UJDYBABHSA-N
XLogP3.93
TPSA82.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride with MolForge

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Related Compounds

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514297
N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-[(1S,5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]-2-oxoethyl]-2-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxamide
CID 175963865
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-(4-methylcyclohexyl)acetamide
CID 175717836
(2S)-2-amino-N-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[4-(trifluoromethyl)cyclohexyl]acetamide
CID 175717815
(2S)-2-amino-2-[(1S)-3,3-difluorocyclohexyl]-N-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]phenyl]acetamide
CID 163275733
N-[(1R)-1-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 175963882
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514385
(2S)-2-amino-N-[4-(4-chloro-2-methyl-3-pyridinyl)phenyl]-2-[(1S)-3,3-difluorocyclohexyl]acetamide
CID 175462705
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 164514345
N-[(1S)-1-cyclopentyl-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514278
N-[1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
CID 170425323
N-[(1R)-1-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-2-[4-[2-methyl-1-oxido-4-(trifluoromethyl)pyridin-1-ium-3-yl]anilino]-2-oxoethyl]-2-ethylpyrazole-3-carboxamide
CID 164514380

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride?
The IUPAC name of 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride (CID 170425442) is 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride.
What is the SMILES notation for 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride?
The canonical SMILES for 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride is Cc1c(-c2ccc(NC(=O)C(N)C3C[C@@H]4[C@H](C3)C4(F)F)cc2)c(Cl)cc[n+]1[O-].Cl.
What is the InChIKey of 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride?
The InChIKey is FAANYGUGMXPYIA-UJDYBABHSA-N. The full InChI is InChI=1S/C20H20ClF2N3O2.ClH/c1-10-17(16(21)6-7-26(10)28)11-2-4-13(5-3-11)25-19(27)18(24)12-8-14-15(9-12)20(14,22)23;/h2-7,12,14-15,18H,8-9,24H2,1H3,(H,25,27);1H/t12?,14-,15+,18?;.
What are the key properties of 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride?
2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride has a molecular weight of 444.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-2-[(1R,5S)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetamide;hydrochloride is sourced from PubChem (CID 170425442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).