tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C22H26N8O3 — CID 71535120

IUPACtert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C#N)nc3)n2)CC1
InChIInChI=1S/C22H26N8O3/c1-21(2,3)33-20(32)29-10-7-22(6-9-23,8-11-29)30-14-17(18(25)31)19(28-30)27-16-5-4-15(12-24)26-13-16/h4-5,13-14H,6-8,10-11H2,1-3H3,(H2,25,31)(H,27,28)
InChIKeyXFESQVZXOHXZCB-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71535120) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71535120
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C#N)nc3)n2)CC1
InChIInChI=1S/C22H26N8O3/c1-21(2,3)33-20(32)29-10-7-22(6-9-23,8-11-29)30-14-17(18(25)31)19(28-30)27-16-5-4-15(12-24)26-13-16/h4-5,13-14H,6-8,10-11H2,1-3H3,(H2,25,31)(H,27,28)
InChIKeyXFESQVZXOHXZCB-UHFFFAOYSA-N
XLogP2.63
TPSA162.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71535120) is tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]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)nc3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is XFESQVZXOHXZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-21(2,3)33-20(32)29-10-7-22(6-9-23,8-11-29)30-14-17(18(25)31)19(28-30)27-16-5-4-15(12-24)26-13-16/h4-5,13-14H,6-8,10-11H2,1-3H3,(H2,25,31)(H,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[(6-cyano-3-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71535120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).