2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide

C21H25F2N5O4S — CID 158652047

IUPAC2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cn2)c2ccccc2)CC1
InChIInChI=1S/C21H25F2N5O4S/c1-26-9-11-27(12-10-26)33(31,32)28(18-5-3-2-4-6-18)15-17-8-7-16(13-24-17)19(29)14-25-21(30)20(22)23/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,30)
InChIKeyGCKFCPFVLXTLHE-UHFFFAOYSA-N
MW481.53 g/mol
LogP1.14
Rot. Bonds9

About 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide

2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide (PubChem CID 158652047) has the molecular formula C21H25F2N5O4S and a molecular weight of 481.53 g/mol. Its IUPAC name is 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
PubChem CID158652047
Molecular FormulaC21H25F2N5O4S
Molecular Weight481.53 g/mol
Exact Mass481.16
IUPAC Name2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
SMILESCN1CCN(S(=O)(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cn2)c2ccccc2)CC1
InChIInChI=1S/C21H25F2N5O4S/c1-26-9-11-27(12-10-26)33(31,32)28(18-5-3-2-4-6-18)15-17-8-7-16(13-24-17)19(29)14-25-21(30)20(22)23/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,30)
InChIKeyGCKFCPFVLXTLHE-UHFFFAOYSA-N
XLogP1.14
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-difluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 158180902
methyl 6-[(N-(1-methylpiperidin-4-yl)sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541031
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-sulfonamide
CID 126509045
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-(3,5-difluorophenyl)ethanesulfonamide;N-[2-[6-[(N-ethylsulfonyl-3,5-difluoroanilino)methyl]-3-pyridinyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 158873587
N-phenyl-N-[[5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]methanesulfonamide;2,2,2-trifluoro-N-[2-[6-[(N-methylsulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide
CID 161465823
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
CID 158447662
N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-N-phenyl-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide;N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-N-phenyl-2-oxa-6-azaspiro[3.3]heptane-6-carboxamide
CID 161074600
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-chlorophenyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide;N-(4-chlorophenyl)-N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 158286066
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide;N-[[5-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-pyridinyl]methyl]-N-(3-fluorophenyl)pyridine-3-carboxamide
CID 159344855
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179247
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-phenylethanesulfonamide;methyl 6-[(N-ethylsulfonylanilino)methyl]pyridine-3-carboxylate
CID 159244347

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
The IUPAC name of 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide (CID 158652047) is 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide is CN1CCN(S(=O)(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cn2)c2ccccc2)CC1.
What is the InChIKey of 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
The InChIKey is GCKFCPFVLXTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O4S/c1-26-9-11-27(12-10-26)33(31,32)28(18-5-3-2-4-6-18)15-17-8-7-16(13-24-17)19(29)14-25-21(30)20(22)23/h2-8,13,20H,9-12,14-15H2,1H3,(H,25,30).
What are the key properties of 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide?
2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide has a molecular weight of 481.53 g/mol, XLogP of 1.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[2-[6-[(N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]-3-pyridinyl]-2-oxoethyl]acetamide is sourced from PubChem (CID 158652047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).