2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide

C26H28FN5O4S — CID 153337632

About 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide (PubChem CID 153337632) has the molecular formula C26H28FN5O4S and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide
• PubChem CID: 153337632
• Molecular Formula: C26H28FN5O4S
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.18
• IUPAC Name: 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide
• SMILES: CCn1nc(S(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1
• InChI: InChI=1S/C26H28FN5O4S/c1-5-32-23(26(35-4)14-36-15-26)12-25(30-32)37(34)31-24(33)11-22-20(16(2)3)9-18(27)10-21(22)17-6-7-29-19(8-17)13-28/h6-10,12,16H,5,11,14-15H2,1-4H3,(H,31,33)
• InChIKey: BIDLKIRWEBMOSZ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 119.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide?

The IUPAC name of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide (CID 153337632) is 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide.

What is the SMILES notation for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide?

The canonical SMILES for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide is CCn1nc(S(=O)NC(=O)Cc2c(-c3ccnc(C#N)c3)cc(F)cc2C(C)C)cc1C1(OC)COC1.

What is the InChIKey of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide?

The InChIKey is BIDLKIRWEBMOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4S/c1-5-32-23(26(35-4)14-36-15-26)12-25(30-32)37(34)31-24(33)11-22-20(16(2)3)9-18(27)10-21(22)17-6-7-29-19(8-17)13-28/h6-10,12,16H,5,11,14-15H2,1-4H3,(H,31,33).

What are the key properties of 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide?

2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide has a molecular weight of 525.61 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyano-4-pyridinyl)-4-fluoro-6-propan-2-ylphenyl]-N-[1-ethyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfinylacetamide is sourced from PubChem (CID 153337632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).