tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C22H28N8O4 — CID 89473489

IUPACtert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C(N)=O)c3)n2)CC1
InChIInChI=1S/C22H28N8O4/c1-21(2,3)34-20(33)29-10-6-22(5-8-23,7-11-29)30-13-15(17(24)31)19(28-30)27-14-4-9-26-16(12-14)18(25)32/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,31)(H2,25,32)(H,26,27,28)
InChIKeyKCMWPZJLDQAXKA-UHFFFAOYSA-N
MW468.52 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89473489) has the molecular formula C22H28N8O4 and a molecular weight of 468.52 g/mol. Its IUPAC name is tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89473489
Molecular FormulaC22H28N8O4
Molecular Weight468.52 g/mol
Exact Mass468.22
IUPAC Nametert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C(N)=O)c3)n2)CC1
InChIInChI=1S/C22H28N8O4/c1-21(2,3)34-20(33)29-10-6-22(5-8-23,7-11-29)30-13-15(17(24)31)19(28-30)27-14-4-9-26-16(12-14)18(25)32/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,31)(H2,25,32)(H,26,27,28)
InChIKeyKCMWPZJLDQAXKA-UHFFFAOYSA-N
XLogP1.86
TPSA182.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89473489) is tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C(N)=O)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is KCMWPZJLDQAXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O4/c1-21(2,3)34-20(33)29-10-6-22(5-8-23,7-11-29)30-13-15(17(24)31)19(28-30)27-14-4-9-26-16(12-14)18(25)32/h4,9,12-13H,5-7,10-11H2,1-3H3,(H2,24,31)(H2,25,32)(H,26,27,28).
What are the key properties of tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 468.52 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-carbamoyl-3-[(2-carbamoyl-4-pyridinyl)amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89473489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).