3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole

C28H32F3N5O2S2 — CID 44534367

IUPAC3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O2S2/c1-34-26(28(29,30)31)16-24(33-34)25-6-7-27(39-25)40(37,38)36-14-8-19(9-15-36)18-35-12-10-20(11-13-35)22-17-32-23-5-3-2-4-21(22)23/h2-7,16-17,19-20,32H,8-15,18H2,1H3
InChIKeyZUDBIZFABXKYPG-UHFFFAOYSA-N
MW591.73 g/mol
LogP5.93
Rot. Bonds6

About 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole

3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole (PubChem CID 44534367) has the molecular formula C28H32F3N5O2S2 and a molecular weight of 591.73 g/mol. Its IUPAC name is 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole
PubChem CID44534367
Molecular FormulaC28H32F3N5O2S2
Molecular Weight591.73 g/mol
Exact Mass591.19
IUPAC Name3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O2S2/c1-34-26(28(29,30)31)16-24(33-34)25-6-7-27(39-25)40(37,38)36-14-8-19(9-15-36)18-35-12-10-20(11-13-35)22-17-32-23-5-3-2-4-21(22)23/h2-7,16-17,19-20,32H,8-15,18H2,1H3
InChIKeyZUDBIZFABXKYPG-UHFFFAOYSA-N
XLogP5.93
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole (CID 44534367) is 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole is Cn1nc(-c2ccc(S(=O)(=O)N3CCC(CN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)cc1C(F)(F)F.
What is the InChIKey of 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole?
The InChIKey is ZUDBIZFABXKYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2S2/c1-34-26(28(29,30)31)16-24(33-34)25-6-7-27(39-25)40(37,38)36-14-8-19(9-15-36)18-35-12-10-20(11-13-35)22-17-32-23-5-3-2-4-21(22)23/h2-7,16-17,19-20,32H,8-15,18H2,1H3.
What are the key properties of 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole?
3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole has a molecular weight of 591.73 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]methyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 44534367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).