tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate

C24H29BrN6O2 — CID 171848556

IUPACtert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Cn2cc(-c3cc(Br)c4c(C#N)cnn4c3)cn2)CC1
InChIInChI=1S/C24H29BrN6O2/c1-24(2,3)33-23(32)29(4)20-7-5-16(6-8-20)13-30-14-19(12-27-30)17-9-21(25)22-18(10-26)11-28-31(22)15-17/h9,11-12,14-16,20H,5-8,13H2,1-4H3
InChIKeyOEOJAHCTUOWFLO-UHFFFAOYSA-N
MW513.44 g/mol
LogP5.26
Rot. Bonds4

About tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate (PubChem CID 171848556) has the molecular formula C24H29BrN6O2 and a molecular weight of 513.44 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate
PubChem CID171848556
Molecular FormulaC24H29BrN6O2
Molecular Weight513.44 g/mol
Exact Mass512.15
IUPAC Nametert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CCC(Cn2cc(-c3cc(Br)c4c(C#N)cnn4c3)cn2)CC1
InChIInChI=1S/C24H29BrN6O2/c1-24(2,3)33-23(32)29(4)20-7-5-16(6-8-20)13-30-14-19(12-27-30)17-9-21(25)22-18(10-26)11-28-31(22)15-17/h9,11-12,14-16,20H,5-8,13H2,1-4H3
InChIKeyOEOJAHCTUOWFLO-UHFFFAOYSA-N
XLogP5.26
TPSA88.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.44
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate (CID 171848556) is tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CCC(Cn2cc(-c3cc(Br)c4c(C#N)cnn4c3)cn2)CC1.
What is the InChIKey of tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is OEOJAHCTUOWFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN6O2/c1-24(2,3)33-23(32)29(4)20-7-5-16(6-8-20)13-30-14-19(12-27-30)17-9-21(25)22-18(10-26)11-28-31(22)15-17/h9,11-12,14-16,20H,5-8,13H2,1-4H3.
What are the key properties of tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 513.44 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(4-bromo-3-cyanopyrazolo[1,5-a]pyridin-6-yl)pyrazol-1-yl]methyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 171848556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).