2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole

C47H48F5N11O — CID 118064603

IUPAC2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole
SMILESCn1ncc(-c2c[nH]c3ccccc23)c1C(F)(F)F.Fc1ccc2c(-c3cnn(C4CCNCC4)c3)c[nH]c2c1.OCCN1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C18H21FN4O.C16H17FN4.C13H10F3N3/c19-14-1-2-16-17(11-20-18(16)9-14)13-10-21-23(12-13)15-3-5-22(6-4-15)7-8-24;17-12-1-2-14-15(9-19-16(14)7-12)11-8-20-21(10-11)13-3-5-18-6-4-13;1-19-12(13(14,15)16)10(7-18-19)9-6-17-11-5-3-2-4-8(9)11/h1-2,9-12,15,20,24H,3-8H2;1-2,7-10,13,18-19H,3-6H2;2-7,17H,1H3
InChIKeyCSDTXMWEHVSYPZ-UHFFFAOYSA-N
MW877.97 g/mol
LogP9.48
Rot. Bonds7

About 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole

2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole (PubChem CID 118064603) has the molecular formula C47H48F5N11O and a molecular weight of 877.97 g/mol. Its IUPAC name is 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole.

Molecular Properties

Compound Name2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole
PubChem CID118064603
Molecular FormulaC47H48F5N11O
Molecular Weight877.97 g/mol
Exact Mass877.40
IUPAC Name2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole
SMILESCn1ncc(-c2c[nH]c3ccccc23)c1C(F)(F)F.Fc1ccc2c(-c3cnn(C4CCNCC4)c3)c[nH]c2c1.OCCN1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1
InChIInChI=1S/C18H21FN4O.C16H17FN4.C13H10F3N3/c19-14-1-2-16-17(11-20-18(16)9-14)13-10-21-23(12-13)15-3-5-22(6-4-15)7-8-24;17-12-1-2-14-15(9-19-16(14)7-12)11-8-20-21(10-11)13-3-5-18-6-4-13;1-19-12(13(14,15)16)10(7-18-19)9-6-17-11-5-3-2-4-8(9)11/h1-2,9-12,15,20,24H,3-8H2;1-2,7-10,13,18-19H,3-6H2;2-7,17H,1H3
InChIKeyCSDTXMWEHVSYPZ-UHFFFAOYSA-N
XLogP9.48
TPSA136.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.97
LogP ≤ 59.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole?
The IUPAC name of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole (CID 118064603) is 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole.
What is the SMILES notation for 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole?
The canonical SMILES for 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole is Cn1ncc(-c2c[nH]c3ccccc23)c1C(F)(F)F.Fc1ccc2c(-c3cnn(C4CCNCC4)c3)c[nH]c2c1.OCCN1CCC(n2cc(-c3c[nH]c4cc(F)ccc34)cn2)CC1.
What is the InChIKey of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole?
The InChIKey is CSDTXMWEHVSYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O.C16H17FN4.C13H10F3N3/c19-14-1-2-16-17(11-20-18(16)9-14)13-10-21-23(12-13)15-3-5-22(6-4-15)7-8-24;17-12-1-2-14-15(9-19-16(14)7-12)11-8-20-21(10-11)13-3-5-18-6-4-13;1-19-12(13(14,15)16)10(7-18-19)9-6-17-11-5-3-2-4-8(9)11/h1-2,9-12,15,20,24H,3-8H2;1-2,7-10,13,18-19H,3-6H2;2-7,17H,1H3.
What are the key properties of 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole?
2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole has a molecular weight of 877.97 g/mol, XLogP of 9.48, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]piperidin-1-yl]ethanol;6-fluoro-3-(1-piperidin-4-ylpyrazol-4-yl)-1H-indole;3-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-1H-indole is sourced from PubChem (CID 118064603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).