tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H32N6O2 — CID 67458095

IUPACtert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(NCc5ccccc5)c4c3)cn2)CC1
InChIInChI=1S/C27H32N6O2/c1-27(2,3)35-26(34)31-12-9-23(10-13-31)33-19-22(18-30-33)21-15-25-24(28-17-21)11-14-32(25)29-16-20-7-5-4-6-8-20/h4-8,11,14-15,17-19,23,29H,9-10,12-13,16H2,1-3H3
InChIKeyJFLCGDXHVVWKFP-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.22
Rot. Bonds5

About tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67458095) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67458095
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Nametert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(NCc5ccccc5)c4c3)cn2)CC1
InChIInChI=1S/C27H32N6O2/c1-27(2,3)35-26(34)31-12-9-23(10-13-31)33-19-22(18-30-33)21-15-25-24(28-17-21)11-14-32(25)29-16-20-7-5-4-6-8-20/h4-8,11,14-15,17-19,23,29H,9-10,12-13,16H2,1-3H3
InChIKeyJFLCGDXHVVWKFP-UHFFFAOYSA-N
XLogP5.22
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 67458095) is tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(NCc5ccccc5)c4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is JFLCGDXHVVWKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-27(2,3)35-26(34)31-12-9-23(10-13-31)33-19-22(18-30-33)21-15-25-24(28-17-21)11-14-32(25)29-16-20-7-5-4-6-8-20/h4-8,11,14-15,17-19,23,29H,9-10,12-13,16H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1-(benzylamino)pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67458095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).