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

IUPAC3-[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
SMILESCS(=O)(=O)N1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1.Cc1nn(CC2CCNCC2)c(C)c1-c1c[nH]c2cc(F)ccc12
InChIInChI=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
InChIKeyUZUGZALEDIVFRR-UHFFFAOYSA-N
MW702.88 g/mol
LogP6.63
Rot. Bonds7

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 Name3-[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 CID161239350
Molecular FormulaC37H44F2N8O2S
Molecular Weight702.88 g/mol
Exact Mass702.33
IUPAC Name3-[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
SMILESCS(=O)(=O)N1CCC(Cn2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1.Cc1nn(CC2CCNCC2)c(C)c1-c1c[nH]c2cc(F)ccc12
InChIInChI=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
InChIKeyUZUGZALEDIVFRR-UHFFFAOYSA-N
XLogP6.63
TPSA116.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

6-fluoro-3-[1-[[1-(2-fluoroethyl)piperidin-4-yl]methyl]pyrazol-4-yl]-1H-indole;methane
CID 159037937
6-fluoro-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-1H-indole
CID 118060550
6-fluoro-3-[5-methyl-1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-indole
CID 118060606
2-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanol
CID 118060628
5-(6-fluoro-1H-indol-3-yl)-1-(piperidin-4-ylmethyl)indazole
CID 118382679
6-fluoro-3-[1-(1-methylsulfonylpiperidin-2-yl)pyrazol-4-yl]-1H-indole
CID 118060455
6-fluoro-3-[1-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrazol-4-yl]-1H-indole
CID 118060605
3-(1-butylpyrazol-4-yl)-6-fluoro-1H-indole;methane
CID 161404196
6-fluoro-3-(6-piperazin-1-ylsulfonyl-3-pyridinyl)-1H-indole
CID 91827423
6-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 97064531
6-(6-fluoro-1H-indol-3-yl)-2-(1-methylsulfonylpiperidin-4-yl)-3H-indole
CID 160852416
1-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]propan-1-one;methane
CID 158907003

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).