propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

C22H25FN4O4 — CID 11640518

IUPACpropan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(C#N)cc1F
InChIInChI=1S/C22H25FN4O4/c1-14(2)30-22(28)27-10-7-16(8-11-27)31-19-6-9-25-21(20(19)29-3)26-18-5-4-15(13-24)12-17(18)23/h4-6,9,12,14,16H,7-8,10-11H2,1-3H3,(H,25,26)
InChIKeyGLLYOXLYQNNITQ-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.23
Rot. Bonds6

About propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate

propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (PubChem CID 11640518) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
PubChem CID11640518
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namepropan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate
SMILESCOc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(C#N)cc1F
InChIInChI=1S/C22H25FN4O4/c1-14(2)30-22(28)27-10-7-16(8-11-27)31-19-6-9-25-21(20(19)29-3)26-18-5-4-15(13-24)12-17(18)23/h4-6,9,12,14,16H,7-8,10-11H2,1-3H3,(H,25,26)
InChIKeyGLLYOXLYQNNITQ-UHFFFAOYSA-N
XLogP4.23
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate (CID 11640518) is propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is COc1c(OC2CCN(C(=O)OC(C)C)CC2)ccnc1Nc1ccc(C#N)cc1F.
What is the InChIKey of propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
The InChIKey is GLLYOXLYQNNITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-14(2)30-22(28)27-10-7-16(8-11-27)31-19-6-9-25-21(20(19)29-3)26-18-5-4-15(13-24)12-17(18)23/h4-6,9,12,14,16H,7-8,10-11H2,1-3H3,(H,25,26).
What are the key properties of propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate?
propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[2-(4-cyano-2-fluoroanilino)-3-methoxy-4-pyridinyl]oxy]piperidine-1-carboxylate is sourced from PubChem (CID 11640518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).