2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

C27H29N5O5S — CID 147083103

About 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide

2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (PubChem CID 147083103) has the molecular formula C27H29N5O5S and a molecular weight of 535.63 g/mol. Its IUPAC name is 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
• PubChem CID: 147083103
• Molecular Formula: C27H29N5O5S
• Molecular Weight: 535.63 g/mol
• Exact Mass: 535.19
• IUPAC Name: 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide
• SMILES: COC1(c2cc(S(=O)(=O)NC(=O)Cc3c(-c4ccnc(C#N)c4)ccc4c3CCC4)nn2C(C)C)COC1
• InChI: InChI=1S/C27H29N5O5S/c1-17(2)32-24(27(36-3)15-37-16-27)13-26(30-32)38(34,35)31-25(33)12-23-21-6-4-5-18(21)7-8-22(23)19-9-10-29-20(11-19)14-28/h7-11,13,17H,4-6,12,15-16H2,1-3H3,(H,31,33)
• InChIKey: BHHUOWNUYABSCB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 136.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

The IUPAC name of 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide (CID 147083103) is 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide.

What is the SMILES notation for 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

The canonical SMILES for 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is COC1(c2cc(S(=O)(=O)NC(=O)Cc3c(-c4ccnc(C#N)c4)ccc4c3CCC4)nn2C(C)C)COC1.

What is the InChIKey of 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

The InChIKey is BHHUOWNUYABSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S/c1-17(2)32-24(27(36-3)15-37-16-27)13-26(30-32)38(34,35)31-25(33)12-23-21-6-4-5-18(21)7-8-22(23)19-9-10-29-20(11-19)14-28/h7-11,13,17H,4-6,12,15-16H2,1-3H3,(H,31,33).

What are the key properties of 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide?

2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 535.63 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-propan-2-ylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 147083103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).