5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile

C22H26FN5O2S — CID 90389009

IUPAC5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile
SMILESCc1cc(OC2CCN(C3CCN(c4nc(C(C)C)ns4)CC3)C2=O)c(F)cc1C#N
InChIInChI=1S/C22H26FN5O2S/c1-13(2)20-25-22(31-26-20)27-7-4-16(5-8-27)28-9-6-18(21(28)29)30-19-10-14(3)15(12-24)11-17(19)23/h10-11,13,16,18H,4-9H2,1-3H3
InChIKeyQTKUMNPOIMXEQP-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.63
Rot. Bonds5

About 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile

5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 90389009) has the molecular formula C22H26FN5O2S and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile
PubChem CID90389009
Molecular FormulaC22H26FN5O2S
Molecular Weight443.55 g/mol
Exact Mass443.18
IUPAC Name5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile
SMILESCc1cc(OC2CCN(C3CCN(c4nc(C(C)C)ns4)CC3)C2=O)c(F)cc1C#N
InChIInChI=1S/C22H26FN5O2S/c1-13(2)20-25-22(31-26-20)27-7-4-16(5-8-27)28-9-6-18(21(28)29)30-19-10-14(3)15(12-24)11-17(19)23/h10-11,13,16,18H,4-9H2,1-3H3
InChIKeyQTKUMNPOIMXEQP-UHFFFAOYSA-N
XLogP3.63
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile (CID 90389009) is 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile is Cc1cc(OC2CCN(C3CCN(c4nc(C(C)C)ns4)CC3)C2=O)c(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is QTKUMNPOIMXEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2S/c1-13(2)20-25-22(31-26-20)27-7-4-16(5-8-27)28-9-6-18(21(28)29)30-19-10-14(3)15(12-24)11-17(19)23/h10-11,13,16,18H,4-9H2,1-3H3.
What are the key properties of 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile?
5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 443.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-4-[2-oxo-1-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 90389009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).