tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate

C28H33F2N5O2S — CID 142297272

IUPACtert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1nc(NSc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1C(C)(F)F
InChIInChI=1S/C28H33F2N5O2S/c1-19-9-6-7-10-20(19)25-21(28(5,29)30)13-14-22(31-25)33-38-24-12-8-11-23(32-24)34-15-17-35(18-16-34)26(36)37-27(2,3)4/h6-14H,15-18H2,1-5H3,(H,31,33)
InChIKeyKYHLVBZEQGPISL-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 142297272) has the molecular formula C28H33F2N5O2S and a molecular weight of 541.67 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate
PubChem CID142297272
Molecular FormulaC28H33F2N5O2S
Molecular Weight541.67 g/mol
Exact Mass541.23
IUPAC Nametert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccccc1-c1nc(NSc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1C(C)(F)F
InChIInChI=1S/C28H33F2N5O2S/c1-19-9-6-7-10-20(19)25-21(28(5,29)30)13-14-22(31-25)33-38-24-12-8-11-23(32-24)34-15-17-35(18-16-34)26(36)37-27(2,3)4/h6-14H,15-18H2,1-5H3,(H,31,33)
InChIKeyKYHLVBZEQGPISL-UHFFFAOYSA-N
XLogP6.74
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306526
5-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-5-azaspiro[2.5]octane-2-carboxylic acid
CID 166716961
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
(2R)-1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 134306368
(2R)-4-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 134308304
1-[6-[[6-(2-cyclopropylphenyl)-5-(trifluoromethyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]-4-methylpiperidine-4-carbaldehyde
CID 166716625
tert-butyl 4-[6-[[5-chloro-6-(5-fluoro-2-methylphenyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 134306399
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
6-(2-cyclopropylphenyl)-N-[[6-(3-methylpiperidin-1-yl)-2-pyridinyl]sulfanyl]-5-(trifluoromethyl)pyridin-2-amine
CID 166716770
N-[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-6-pyrrolidin-1-ylpyridine-2-sulfinamide
CID 166716889
ethyl 2-methyl-2-[1-[6-[[6-(2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]sulfamoyl]-2-pyridinyl]piperidin-4-yl]propanoate
CID 154674773
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
CID 58228256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate (CID 142297272) is tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate is Cc1ccccc1-c1nc(NSc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)ccc1C(C)(F)F.
What is the InChIKey of tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is KYHLVBZEQGPISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O2S/c1-19-9-6-7-10-20(19)25-21(28(5,29)30)13-14-22(31-25)33-38-24-12-8-11-23(32-24)34-15-17-35(18-16-34)26(36)37-27(2,3)4/h6-14H,15-18H2,1-5H3,(H,31,33).
What are the key properties of tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 541.67 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[5-(1,1-difluoroethyl)-6-(2-methylphenyl)-2-pyridinyl]amino]sulfanyl-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 142297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).