tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate

C32H36F2N6O5S — CID 163246887

IUPACtert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C32H36F2N6O5S/c1-20-8-7-9-21(2)28(20)26-16-27(37-29(36-26)38-46(42,43)24-17-35-39(6)18-24)44-23-12-10-22(11-13-23)25-14-15-40(19-32(25,33)34)30(41)45-31(3,4)5/h7-13,16-18,25H,14-15,19H2,1-6H3,(H,36,37,38)
InChIKeyVXWVUBKEPKUDJK-UHFFFAOYSA-N
MW654.74 g/mol
LogP6.45
Rot. Bonds7

About tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate (PubChem CID 163246887) has the molecular formula C32H36F2N6O5S and a molecular weight of 654.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate
PubChem CID163246887
Molecular FormulaC32H36F2N6O5S
Molecular Weight654.74 g/mol
Exact Mass654.24
IUPAC Nametert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate
SMILESCc1cccc(C)c1-c1cc(Oc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C32H36F2N6O5S/c1-20-8-7-9-21(2)28(20)26-16-27(37-29(36-26)38-46(42,43)24-17-35-39(6)18-24)44-23-12-10-22(11-13-23)25-14-15-40(19-32(25,33)34)30(41)45-31(3,4)5/h7-13,16-18,25H,14-15,19H2,1-6H3,(H,36,37,38)
InChIKeyVXWVUBKEPKUDJK-UHFFFAOYSA-N
XLogP6.45
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.74
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate (CID 163246887) is tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate is Cc1cccc(C)c1-c1cc(Oc2ccc(C3CCN(C(=O)OC(C)(C)C)CC3(F)F)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is VXWVUBKEPKUDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N6O5S/c1-20-8-7-9-21(2)28(20)26-16-27(37-29(36-26)38-46(42,43)24-17-35-39(6)18-24)44-23-12-10-22(11-13-23)25-14-15-40(19-32(25,33)34)30(41)45-31(3,4)5/h7-13,16-18,25H,14-15,19H2,1-6H3,(H,36,37,38).
What are the key properties of tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 654.74 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-(2,6-dimethylphenyl)-2-[(1-methylpyrazol-4-yl)sulfonylamino]pyrimidin-4-yl]oxyphenyl]-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 163246887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).