1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol

C19H21F4N7O3S2 — CID 171468879

IUPAC1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
SMILESCC(O)c1cnc(-c2nc(N[C@@H]3CCN(S(=O)(=O)c4cnn(C)c4)C[C@H]3F)ncc2C(F)(F)F)s1
InChIInChI=1S/C19H21F4N7O3S2/c1-10(31)15-7-24-17(34-15)16-12(19(21,22)23)6-25-18(28-16)27-14-3-4-30(9-13(14)20)35(32,33)11-5-26-29(2)8-11/h5-8,10,13-14,31H,3-4,9H2,1-2H3,(H,25,27,28)/t10?,13-,14-/m1/s1
InChIKeyMALZBYRZFJJUCV-WDEVSDKISA-N
MW535.55 g/mol
LogP2.62
Rot. Bonds6

About 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol

1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol (PubChem CID 171468879) has the molecular formula C19H21F4N7O3S2 and a molecular weight of 535.55 g/mol. Its IUPAC name is 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
PubChem CID171468879
Molecular FormulaC19H21F4N7O3S2
Molecular Weight535.55 g/mol
Exact Mass535.11
IUPAC Name1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
SMILESCC(O)c1cnc(-c2nc(N[C@@H]3CCN(S(=O)(=O)c4cnn(C)c4)C[C@H]3F)ncc2C(F)(F)F)s1
InChIInChI=1S/C19H21F4N7O3S2/c1-10(31)15-7-24-17(34-15)16-12(19(21,22)23)6-25-18(28-16)27-14-3-4-30(9-13(14)20)35(32,33)11-5-26-29(2)8-11/h5-8,10,13-14,31H,3-4,9H2,1-2H3,(H,25,27,28)/t10?,13-,14-/m1/s1
InChIKeyMALZBYRZFJJUCV-WDEVSDKISA-N
XLogP2.62
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
The IUPAC name of 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol (CID 171468879) is 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol.
What is the SMILES notation for 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
The canonical SMILES for 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol is CC(O)c1cnc(-c2nc(N[C@@H]3CCN(S(=O)(=O)c4cnn(C)c4)C[C@H]3F)ncc2C(F)(F)F)s1.
What is the InChIKey of 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
The InChIKey is MALZBYRZFJJUCV-WDEVSDKISA-N. The full InChI is InChI=1S/C19H21F4N7O3S2/c1-10(31)15-7-24-17(34-15)16-12(19(21,22)23)6-25-18(28-16)27-14-3-4-30(9-13(14)20)35(32,33)11-5-26-29(2)8-11/h5-8,10,13-14,31H,3-4,9H2,1-2H3,(H,25,27,28)/t10?,13-,14-/m1/s1.
What are the key properties of 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol?
1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol has a molecular weight of 535.55 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol is sourced from PubChem (CID 171468879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).