[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride

C22H25ClFN3O6S2 — CID 161216939

About [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride

[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride (PubChem CID 161216939) has the molecular formula C22H25ClFN3O6S2 and a molecular weight of 546.04 g/mol. Its IUPAC name is [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride.

Molecular Properties

• Compound Name: [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride
• PubChem CID: 161216939
• Molecular Formula: C22H25ClFN3O6S2
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.09
• IUPAC Name: [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride
• SMILES: COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)C(CO)C3)cc12.CS(=O)(=O)Cl
• InChI: InChI=1S/C21H22FN3O4S.CH3ClO2S/c1-29-20-4-3-14(22)10-17(20)16-5-7-23-21-18(16)11-19(24-21)13-6-8-25(30(2,27)28)15(9-13)12-26;1-5(2,3)4/h3-7,10-11,15,26H,8-9,12H2,1-2H3,(H,23,24);1H3
• InChIKey: UWZLGVILJMZOAG-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 129.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride?

The IUPAC name of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride (CID 161216939) is [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride.

What is the SMILES notation for [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride?

The canonical SMILES for [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride is COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(S(C)(=O)=O)C(CO)C3)cc12.CS(=O)(=O)Cl.

What is the InChIKey of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride?

The InChIKey is UWZLGVILJMZOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O4S.CH3ClO2S/c1-29-20-4-3-14(22)10-17(20)16-5-7-23-21-18(16)11-19(24-21)13-6-8-25(30(2,27)28)15(9-13)12-26;1-5(2,3)4/h3-7,10-11,15,26H,8-9,12H2,1-2H3,(H,23,24);1H3.

What are the key properties of [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride?

[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride has a molecular weight of 546.04 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1-methylsulfonyl-3,6-dihydro-2H-pyridin-2-yl]methanol;methanesulfonyl chloride is sourced from PubChem (CID 161216939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).