methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile

C31H40N6O5S — CID 158808586

About methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile

methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile (PubChem CID 158808586) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
• PubChem CID: 158808586
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile
• SMILES: CS(=O)(=O)O.Cc1c(C(=O)Cc2ccc(C3(C#N)CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(C)C)cn1
• InChI: InChI=1S/C30H36N6O2.CH4O3S/c1-21(2)24-5-7-29(33-18-24)36-22(3)26(19-34-36)27(37)16-23-4-6-28(32-17-23)30(20-31)10-8-25(9-11-30)35-12-14-38-15-13-35;1-5(2,3)4/h4-7,17-19,21,25H,8-16H2,1-3H3;1H3,(H,2,3,4)
• InChIKey: CNWUEDDJHBUOKM-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 151.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?

The IUPAC name of methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile (CID 158808586) is methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile.

What is the SMILES notation for methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?

The canonical SMILES for methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile is CS(=O)(=O)O.Cc1c(C(=O)Cc2ccc(C3(C#N)CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(C)C)cn1.

What is the InChIKey of methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?

The InChIKey is CNWUEDDJHBUOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2.CH4O3S/c1-21(2)24-5-7-29(33-18-24)36-22(3)26(19-34-36)27(37)16-23-4-6-28(32-17-23)30(20-31)10-8-25(9-11-30)35-12-14-38-15-13-35;1-5(2,3)4/h4-7,17-19,21,25H,8-16H2,1-3H3;1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile?

methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile has a molecular weight of 608.77 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;1-[5-[2-[5-methyl-1-(5-propan-2-yl-2-pyridinyl)pyrazol-4-yl]-2-oxoethyl]-2-pyridinyl]-4-morpholin-4-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 158808586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).