tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C23H26FN7O3 — CID 89462140

IUPACtert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C23H26FN7O3/c1-22(2,3)34-21(33)30-10-7-23(6-9-25,8-11-30)31-14-17(19(27)32)20(29-31)28-16-5-4-15(13-26)18(24)12-16/h4-5,12,14H,6-8,10-11H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyQXBVKJQDNIMYRJ-UHFFFAOYSA-N
MW467.51 g/mol
LogP3.38
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462140) has the molecular formula C23H26FN7O3 and a molecular weight of 467.51 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462140
Molecular FormulaC23H26FN7O3
Molecular Weight467.51 g/mol
Exact Mass467.21
IUPAC Nametert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C#N)c(F)c3)n2)CC1
InChIInChI=1S/C23H26FN7O3/c1-22(2,3)34-21(33)30-10-7-23(6-9-25,8-11-30)31-14-17(19(27)32)20(29-31)28-16-5-4-15(13-26)18(24)12-16/h4-5,12,14H,6-8,10-11H2,1-3H3,(H2,27,32)(H,28,29)
InChIKeyQXBVKJQDNIMYRJ-UHFFFAOYSA-N
XLogP3.38
TPSA150.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462140) is tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C#N)c(F)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is QXBVKJQDNIMYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O3/c1-22(2,3)34-21(33)30-10-7-23(6-9-25,8-11-30)31-14-17(19(27)32)20(29-31)28-16-5-4-15(13-26)18(24)12-16/h4-5,12,14H,6-8,10-11H2,1-3H3,(H2,27,32)(H,28,29).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-(4-cyano-3-fluoroanilino)pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).