tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C26H27N9O2 — CID 171614881

IUPACtert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)cn4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C26H27N9O2/c1-26(2,3)37-25(36)35-17-5-18(35)14-34(13-17)22-11-28-21(10-29-22)23-15(7-27)8-30-24-19(23)6-20(32-24)16-9-31-33(4)12-16/h6,8-12,17-18H,5,13-14H2,1-4H3,(H,30,32)
InChIKeyDKZHHTUOBKDLKW-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.49
Rot. Bonds3

About tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614881) has the molecular formula C26H27N9O2 and a molecular weight of 497.56 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID171614881
Molecular FormulaC26H27N9O2
Molecular Weight497.56 g/mol
Exact Mass497.23
IUPAC Nametert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)cn4)c(C#N)cnc3[nH]2)cn1
InChIInChI=1S/C26H27N9O2/c1-26(2,3)37-25(36)35-17-5-18(35)14-34(13-17)22-11-28-21(10-29-22)23-15(7-27)8-30-24-19(23)6-20(32-24)16-9-31-33(4)12-16/h6,8-12,17-18H,5,13-14H2,1-4H3,(H,30,32)
InChIKeyDKZHHTUOBKDLKW-UHFFFAOYSA-N
XLogP3.49
TPSA128.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[6-[5-cyano-1-(4-methylphenyl)sulfonyl-2-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-4-yl]pyridazin-3-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614827
4-[2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614724
tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 155576270
4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614947
4-[6-[6-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614855
tert-butyl 3-[5-(5-cyano-7-hydroxypyrrolo[2,3-b]pyridin-4-yl)-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 171614948
tert-butyl 3-[5-[3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 166928353
4-[2-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyrimidin-5-yl]-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614942
tert-butyl 4-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 140882208
tert-butyl 3-[5-[3-cyano-6-[1-(difluoromethyl)pyrazol-4-yl]pyrazolo[1,5-a]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 155576293
tert-butyl 3-(5-chloropyrazin-2-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3-[5-[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;tert-butyl 3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]boronic acid;[3-cyano-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl] trifluoromethanesulfonate;4-[5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)pyrazin-2-yl]-6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridine-3-carbonitrile;2,5-dichloropyrazine;palladium;tetrakis(triphenylphosphane)
CID 167625407
tert-butyl 3-[5-cyano-4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 90412294

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614881) is tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cn1cc(-c2cc3c(-c4cnc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)cn4)c(C#N)cnc3[nH]2)cn1.
What is the InChIKey of tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is DKZHHTUOBKDLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O2/c1-26(2,3)37-25(36)35-17-5-18(35)14-34(13-17)22-11-28-21(10-29-22)23-15(7-27)8-30-24-19(23)6-20(32-24)16-9-31-33(4)12-16/h6,8-12,17-18H,5,13-14H2,1-4H3,(H,30,32).
What are the key properties of tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 497.56 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-cyano-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazin-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).