tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate

C24H26N4O2 — CID 170450058

IUPACtert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccnc4[nH]cc(C#N)c34)cc2)CC1
InChIInChI=1S/C24H26N4O2/c1-24(2,3)30-23(29)28-12-9-17(10-13-28)16-4-6-18(7-5-16)20-8-11-26-22-21(20)19(14-25)15-27-22/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyGRHIIKTYXVVMDT-UHFFFAOYSA-N
MW402.50 g/mol
LogP5.22
Rot. Bonds2

About tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate (PubChem CID 170450058) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
PubChem CID170450058
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Nametert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccnc4[nH]cc(C#N)c34)cc2)CC1
InChIInChI=1S/C24H26N4O2/c1-24(2,3)30-23(29)28-12-9-17(10-13-28)16-4-6-18(7-5-16)20-8-11-26-22-21(20)19(14-25)15-27-22/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H,26,27)
InChIKeyGRHIIKTYXVVMDT-UHFFFAOYSA-N
XLogP5.22
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate (CID 170450058) is tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccnc4[nH]cc(C#N)c34)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate?
The InChIKey is GRHIIKTYXVVMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-24(2,3)30-23(29)28-12-9-17(10-13-28)16-4-6-18(7-5-16)20-8-11-26-22-21(20)19(14-25)15-27-22/h4-8,11,15,17H,9-10,12-13H2,1-3H3,(H,26,27).
What are the key properties of tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate has a molecular weight of 402.50 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 170450058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).