3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

C23H20N8O — CID 146591635

IUPAC3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1nc(CO)cc1-c1cc2ncccc2c(-c2ccn(C3(CC#N)CC(C#N)C3)n2)n1
InChIInChI=1S/C23H20N8O/c1-30-21(9-16(14-32)28-30)20-10-19-17(3-2-7-26-19)22(27-20)18-4-8-31(29-18)23(5-6-24)11-15(12-23)13-25/h2-4,7-10,15,32H,5,11-12,14H2,1H3
InChIKeyMPARITSOHCMVMR-UHFFFAOYSA-N
MW424.47 g/mol
LogP2.93
Rot. Bonds5

About 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile

3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (PubChem CID 146591635) has the molecular formula C23H20N8O and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
PubChem CID146591635
Molecular FormulaC23H20N8O
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile
SMILESCn1nc(CO)cc1-c1cc2ncccc2c(-c2ccn(C3(CC#N)CC(C#N)C3)n2)n1
InChIInChI=1S/C23H20N8O/c1-30-21(9-16(14-32)28-30)20-10-19-17(3-2-7-26-19)22(27-20)18-4-8-31(29-18)23(5-6-24)11-15(12-23)13-25/h2-4,7-10,15,32H,5,11-12,14H2,1H3
InChIKeyMPARITSOHCMVMR-UHFFFAOYSA-N
XLogP2.93
TPSA129.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile (CID 146591635) is 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is Cn1nc(CO)cc1-c1cc2ncccc2c(-c2ccn(C3(CC#N)CC(C#N)C3)n2)n1.
What is the InChIKey of 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
The InChIKey is MPARITSOHCMVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O/c1-30-21(9-16(14-32)28-30)20-10-19-17(3-2-7-26-19)22(27-20)18-4-8-31(29-18)23(5-6-24)11-15(12-23)13-25/h2-4,7-10,15,32H,5,11-12,14H2,1H3.
What are the key properties of 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile?
3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile has a molecular weight of 424.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-3-[3-[7-[3-(hydroxymethyl)-1-methylpyrazol-5-yl]-1,6-naphthyridin-5-yl]pyrazol-1-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 146591635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).