2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C28H34N8O — CID 67391396

IUPAC2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)C2CCCCC2)C1
InChIInChI=1S/C28H34N8O/c29-10-9-28(35-15-20(14-33-35)25-24-8-11-30-26(24)32-18-31-25)16-34(17-28)23-12-21-6-7-22(13-23)36(21)27(37)19-4-2-1-3-5-19/h8,11,14-15,18-19,21-23H,1-7,9,12-13,16-17H2,(H,30,31,32)
InChIKeySUEUCOGWGDIMGA-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.85
Rot. Bonds5

About 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391396) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391396
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)C2CCCCC2)C1
InChIInChI=1S/C28H34N8O/c29-10-9-28(35-15-20(14-33-35)25-24-8-11-30-26(24)32-18-31-25)16-34(17-28)23-12-21-6-7-22(13-23)36(21)27(37)19-4-2-1-3-5-19/h8,11,14-15,18-19,21-23H,1-7,9,12-13,16-17H2,(H,30,31,32)
InChIKeySUEUCOGWGDIMGA-UHFFFAOYSA-N
XLogP3.85
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391396) is 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CC3CCC(C2)N3C(=O)C2CCCCC2)C1.
What is the InChIKey of 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is SUEUCOGWGDIMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c29-10-9-28(35-15-20(14-33-35)25-24-8-11-30-26(24)32-18-31-25)16-34(17-28)23-12-21-6-7-22(13-23)36(21)27(37)19-4-2-1-3-5-19/h8,11,14-15,18-19,21-23H,1-7,9,12-13,16-17H2,(H,30,31,32).
What are the key properties of 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 498.64 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[8-(cyclohexanecarbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).