1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C20H27F3N6O3S — CID 155688637

IUPAC1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C20H27F3N6O3S/c1-19(2,30)12-28-11-13(9-25-28)17-16(20(21,22)23)10-24-18(27-17)26-14-5-7-29(8-6-14)33(31,32)15-3-4-15/h9-11,14-15,30H,3-8,12H2,1-2H3,(H,24,26,27)
InChIKeyHTBKVAJZYRVZSW-UHFFFAOYSA-N
MW488.54 g/mol
LogP2.50
Rot. Bonds7

About 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 155688637) has the molecular formula C20H27F3N6O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID155688637
Molecular FormulaC20H27F3N6O3S
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1
InChIInChI=1S/C20H27F3N6O3S/c1-19(2,30)12-28-11-13(9-25-28)17-16(20(21,22)23)10-24-18(27-17)26-14-5-7-29(8-6-14)33(31,32)15-3-4-15/h9-11,14-15,30H,3-8,12H2,1-2H3,(H,24,26,27)
InChIKeyHTBKVAJZYRVZSW-UHFFFAOYSA-N
XLogP2.50
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 155688637) is 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is CC(C)(O)Cn1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C(F)(F)F)cn1.
What is the InChIKey of 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is HTBKVAJZYRVZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O3S/c1-19(2,30)12-28-11-13(9-25-28)17-16(20(21,22)23)10-24-18(27-17)26-14-5-7-29(8-6-14)33(31,32)15-3-4-15/h9-11,14-15,30H,3-8,12H2,1-2H3,(H,24,26,27).
What are the key properties of 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 488.54 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 155688637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).