2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide

C26H30F5N5O2S — CID 167272281

IUPAC2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NSCCO)cc2N2CCC(=C(F)F)CC2)nc(N2CCC(F)(F)CC2)c1F
InChIInChI=1S/C26H30F5N5O2S/c1-16-14-21(32-24(22(16)27)36-10-6-26(30,31)7-11-36)33-25(38)19-3-2-18(34-39-13-12-37)15-20(19)35-8-4-17(5-9-35)23(28)29/h2-3,14-15,34,37H,4-13H2,1H3,(H,32,33,38)
InChIKeyCNNTVGSMSJIOCD-UHFFFAOYSA-N
MW571.62 g/mol
LogP5.82
Rot. Bonds8

About 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide

2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide (PubChem CID 167272281) has the molecular formula C26H30F5N5O2S and a molecular weight of 571.62 g/mol. Its IUPAC name is 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide.

Molecular Properties

Compound Name2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
PubChem CID167272281
Molecular FormulaC26H30F5N5O2S
Molecular Weight571.62 g/mol
Exact Mass571.20
IUPAC Name2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide
SMILESCc1cc(NC(=O)c2ccc(NSCCO)cc2N2CCC(=C(F)F)CC2)nc(N2CCC(F)(F)CC2)c1F
InChIInChI=1S/C26H30F5N5O2S/c1-16-14-21(32-24(22(16)27)36-10-6-26(30,31)7-11-36)33-25(38)19-3-2-18(34-39-13-12-37)15-20(19)35-8-4-17(5-9-35)23(28)29/h2-3,14-15,34,37H,4-13H2,1H3,(H,32,33,38)
InChIKeyCNNTVGSMSJIOCD-UHFFFAOYSA-N
XLogP5.82
TPSA80.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.62
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The IUPAC name of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide (CID 167272281) is 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide.
What is the SMILES notation for 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The canonical SMILES for 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide is Cc1cc(NC(=O)c2ccc(NSCCO)cc2N2CCC(=C(F)F)CC2)nc(N2CCC(F)(F)CC2)c1F.
What is the InChIKey of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
The InChIKey is CNNTVGSMSJIOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F5N5O2S/c1-16-14-21(32-24(22(16)27)36-10-6-26(30,31)7-11-36)33-25(38)19-3-2-18(34-39-13-12-37)15-20(19)35-8-4-17(5-9-35)23(28)29/h2-3,14-15,34,37H,4-13H2,1H3,(H,32,33,38).
What are the key properties of 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide?
2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide has a molecular weight of 571.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylidene)piperidin-1-yl]-N-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-4-methyl-2-pyridinyl]-4-(2-hydroxyethylsulfanylamino)benzamide is sourced from PubChem (CID 167272281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).