2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate

C31H32F3N5O4S2 — CID 66915069

IUPAC2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
SMILESCc1nccc(-c2sc(C3(C)CCN(C(=O)OCC(C)C)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C31H32F3N5O4S2/c1-18(2)17-43-30(40)39-15-12-31(4,13-16-39)29-37-26(27(44-29)24-11-14-35-19(3)36-24)20-7-5-10-23(25(20)34)38-45(41,42)28-21(32)8-6-9-22(28)33/h5-11,14,18,38H,12-13,15-17H2,1-4H3
InChIKeyWLOPEZCBPVDQMD-UHFFFAOYSA-N
MW659.76 g/mol
LogP6.94
Rot. Bonds8

About 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate

2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 66915069) has the molecular formula C31H32F3N5O4S2 and a molecular weight of 659.76 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
PubChem CID66915069
Molecular FormulaC31H32F3N5O4S2
Molecular Weight659.76 g/mol
Exact Mass659.18
IUPAC Name2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate
SMILESCc1nccc(-c2sc(C3(C)CCN(C(=O)OCC(C)C)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C31H32F3N5O4S2/c1-18(2)17-43-30(40)39-15-12-31(4,13-16-39)29-37-26(27(44-29)24-11-14-35-19(3)36-24)20-7-5-10-23(25(20)34)38-45(41,42)28-21(32)8-6-9-22(28)33/h5-11,14,18,38H,12-13,15-17H2,1-4H3
InChIKeyWLOPEZCBPVDQMD-UHFFFAOYSA-N
XLogP6.94
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate (CID 66915069) is 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate is Cc1nccc(-c2sc(C3(C)CCN(C(=O)OCC(C)C)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is WLOPEZCBPVDQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N5O4S2/c1-18(2)17-43-30(40)39-15-12-31(4,13-16-39)29-37-26(27(44-29)24-11-14-35-19(3)36-24)20-7-5-10-23(25(20)34)38-45(41,42)28-21(32)8-6-9-22(28)33/h5-11,14,18,38H,12-13,15-17H2,1-4H3.
What are the key properties of 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate?
2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 659.76 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-[3-[(2,6-difluorophenyl)sulfonylamino]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazol-2-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 66915069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).