2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol

C20H24F3N7O3S2 — CID 171468910

IUPAC2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ncc(C(C)(C)O)s4)n3)CC2)c1
InChIInChI=1S/C20H24F3N7O3S2/c1-19(2,31)14-9-24-17(34-14)16-13(20(21,22)23)8-25-18(28-16)27-12-4-6-30(7-5-12)35(32,33)15-10-29(3)11-26-15/h8-12,31H,4-7H2,1-3H3,(H,25,27,28)
InChIKeyCDHMGTIHKXOKAX-UHFFFAOYSA-N
MW531.59 g/mol
LogP2.85
Rot. Bonds6

About 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol

2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 171468910) has the molecular formula C20H24F3N7O3S2 and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
PubChem CID171468910
Molecular FormulaC20H24F3N7O3S2
Molecular Weight531.59 g/mol
Exact Mass531.13
IUPAC Name2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ncc(C(C)(C)O)s4)n3)CC2)c1
InChIInChI=1S/C20H24F3N7O3S2/c1-19(2,31)14-9-24-17(34-14)16-13(20(21,22)23)8-25-18(28-16)27-12-4-6-30(7-5-12)35(32,33)15-10-29(3)11-26-15/h8-12,31H,4-7H2,1-3H3,(H,25,27,28)
InChIKeyCDHMGTIHKXOKAX-UHFFFAOYSA-N
XLogP2.85
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.59
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 171468910) is 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4ncc(C(C)(C)O)s4)n3)CC2)c1.
What is the InChIKey of 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is CDHMGTIHKXOKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N7O3S2/c1-19(2,31)14-9-24-17(34-14)16-13(20(21,22)23)8-25-18(28-16)27-12-4-6-30(7-5-12)35(32,33)15-10-29(3)11-26-15/h8-12,31H,4-7H2,1-3H3,(H,25,27,28).
What are the key properties of 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol?
2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 531.59 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 171468910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).