N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane

C23H32BrN5O2 — CID 172598133

IUPACN-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane
SMILESCC.CCN(C(C)=O)C1CN(C2CCC(Nc3ncc4oc(C#N)cc4c3Br)CC2)C1
InChIInChI=1S/C21H26BrN5O2.C2H6/c1-3-27(13(2)28)16-11-26(12-16)15-6-4-14(5-7-15)25-21-20(22)18-8-17(9-23)29-19(18)10-24-21;1-2/h8,10,14-16H,3-7,11-12H2,1-2H3,(H,24,25);1-2H3
InChIKeyCNYCDXAUNUNKRL-UHFFFAOYSA-N
MW490.45 g/mol
LogP4.76
Rot. Bonds5

About N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane

N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane (PubChem CID 172598133) has the molecular formula C23H32BrN5O2 and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane.

Molecular Properties

Compound NameN-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane
PubChem CID172598133
Molecular FormulaC23H32BrN5O2
Molecular Weight490.45 g/mol
Exact Mass489.17
IUPAC NameN-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane
SMILESCC.CCN(C(C)=O)C1CN(C2CCC(Nc3ncc4oc(C#N)cc4c3Br)CC2)C1
InChIInChI=1S/C21H26BrN5O2.C2H6/c1-3-27(13(2)28)16-11-26(12-16)15-6-4-14(5-7-15)25-21-20(22)18-8-17(9-23)29-19(18)10-24-21;1-2/h8,10,14-16H,3-7,11-12H2,1-2H3,(H,24,25);1-2H3
InChIKeyCNYCDXAUNUNKRL-UHFFFAOYSA-N
XLogP4.76
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[[4-(3-hydroxyazetidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599197
4-bromo-5-[[4-(3,4-difluoropyrrolidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599696
4-bromo-5-[[4-[3-(1-hydroxyethyl)azetidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598302
4-bromo-5-[[4-(4-hydroxypiperidin-1-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598482
1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]piperidine-3-carboxamide
CID 172598249
4-bromo-5-[[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598447
4-bromo-5-[(4-thiomorpholin-4-ylcyclohexyl)amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598703
4-bromo-5-[[4-(4-oxo-3,3a,5,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599466
4-bromo-5-[[4-(1-oxa-7-azaspiro[3.5]nonan-7-yl)cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598395
4-bromo-5-(cyclopentylamino)furo[2,3-c]pyridine-2-carbonitrile
CID 172599300
4-bromo-5-[[4-[(2R)-2-methyl-6-methylidenemorpholin-4-yl]cyclohexyl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172599556
4-bromo-5-[[1-(oxetan-3-yl)azetidin-3-yl]amino]furo[2,3-c]pyridine-2-carbonitrile
CID 172598885

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane?
The IUPAC name of N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane (CID 172598133) is N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane.
What is the SMILES notation for N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane?
The canonical SMILES for N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane is CC.CCN(C(C)=O)C1CN(C2CCC(Nc3ncc4oc(C#N)cc4c3Br)CC2)C1.
What is the InChIKey of N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane?
The InChIKey is CNYCDXAUNUNKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O2.C2H6/c1-3-27(13(2)28)16-11-26(12-16)15-6-4-14(5-7-15)25-21-20(22)18-8-17(9-23)29-19(18)10-24-21;1-2/h8,10,14-16H,3-7,11-12H2,1-2H3,(H,24,25);1-2H3.
What are the key properties of N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane?
N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane has a molecular weight of 490.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[(4-bromo-2-cyanofuro[2,3-c]pyridin-5-yl)amino]cyclohexyl]azetidin-3-yl]-N-ethylacetamide;ethane is sourced from PubChem (CID 172598133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).