3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole

C₃₇H₄₄F₂N₈O₂S — CID 161239350

About 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole

3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole (PubChem CID 161239350) has the molecular formula C₃₇H₄₄F₂N₈O₂S and a molecular weight of 702.88 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole.

Molecular Properties

• Compound Name: 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole
• PubChem CID: 161239350
• Molecular Formula: C₃₇H₄₄F₂N₈O₂S
• Molecular Weight: 702.88 g/mol
• Exact Mass: 702.33
• IUPAC Name: 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole
• SMILES: CS(=O)(=O)N1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1.Cc1nn(CC2CCNCC2)c(C)c1-c1c[nH]c2cc(F)ccc12
• InChI: InChI=1S/C19H23FN4.C18H21FN4O2S/c1-12-19(17-10-22-18-9-15(20)3-4-16(17)18)13(2)24(23-12)11-14-5-7-21-8-6-14;1-26(24,25)23-6-4-13(5-7-23)11-22-12-14(9-21-22)17-10-20-18-8-15(19)2-3-16(17)18/h3-4,9-10,14,21-22H,5-8,11H2,1-2H3;2-3,8-10,12-13,20H,4-7,11H2,1H3
• InChIKey: UZUGZALEDIVFRR-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 116.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.88
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole?

The IUPAC name of 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole (CID 161239350) is 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole.

What is the SMILES notation for 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole?

The canonical SMILES for 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole is CS(=O)(=O)N1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1.Cc1nn(CC2CCNCC2)c(C)c1-c1c[nH]c2cc(F)ccc12.

What is the InChIKey of 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole?

The InChIKey is UZUGZALEDIVFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4.C18H21FN4O2S/c1-12-19(17-10-22-18-9-15(20)3-4-16(17)18)13(2)24(23-12)11-14-5-7-21-8-6-14;1-26(24,25)23-6-4-13(5-7-23)11-22-12-14(9-21-22)17-10-20-18-8-15(19)2-3-16(17)18/h3-4,9-10,14,21-22H,5-8,11H2,1-2H3;2-3,8-10,12-13,20H,4-7,11H2,1H3.

What are the key properties of 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole?

3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole has a molecular weight of 702.88 g/mol, XLogP of 6.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-dimethyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-6-fluoro-1H-indole;6-fluoro-3-[1-[(1-methylsulfonylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-indole is sourced from PubChem (CID 161239350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161239350 — identifiers, structure, computed properties (public domain)

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