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

C29H34F3N5O2S2 — CID 44534364

IUPAC3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCC(CCN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C29H34F3N5O2S2/c1-35-27(29(30,31)32)18-25(34-35)26-6-7-28(40-26)41(38,39)37-16-9-20(10-17-37)8-13-36-14-11-21(12-15-36)23-19-33-24-5-3-2-4-22(23)24/h2-7,18-21,33H,8-17H2,1H3
InChIKeyRMECRLKCNDBPLC-UHFFFAOYSA-N
MW605.75 g/mol
LogP6.32
Rot. Bonds7

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

3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole (PubChem CID 44534364) has the molecular formula C29H34F3N5O2S2 and a molecular weight of 605.75 g/mol. Its IUPAC name is 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole.

Molecular Properties

Compound Name3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole
PubChem CID44534364
Molecular FormulaC29H34F3N5O2S2
Molecular Weight605.75 g/mol
Exact Mass605.21
IUPAC Name3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole
SMILESCn1nc(-c2ccc(S(=O)(=O)N3CCC(CCN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)cc1C(F)(F)F
InChIInChI=1S/C29H34F3N5O2S2/c1-35-27(29(30,31)32)18-25(34-35)26-6-7-28(40-26)41(38,39)37-16-9-20(10-17-37)8-13-36-14-11-21(12-15-36)23-19-33-24-5-3-2-4-22(23)24/h2-7,18-21,33H,8-17H2,1H3
InChIKeyRMECRLKCNDBPLC-UHFFFAOYSA-N
XLogP6.32
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.75
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole?
The IUPAC name of 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole (CID 44534364) is 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole.
What is the SMILES notation for 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole?
The canonical SMILES for 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole is Cn1nc(-c2ccc(S(=O)(=O)N3CCC(CCN4CCC(c5c[nH]c6ccccc56)CC4)CC3)s2)cc1C(F)(F)F.
What is the InChIKey of 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole?
The InChIKey is RMECRLKCNDBPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O2S2/c1-35-27(29(30,31)32)18-25(34-35)26-6-7-28(40-26)41(38,39)37-16-9-20(10-17-37)8-13-36-14-11-21(12-15-36)23-19-33-24-5-3-2-4-22(23)24/h2-7,18-21,33H,8-17H2,1H3.
What are the key properties of 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole?
3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole has a molecular weight of 605.75 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[1-[5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]sulfonylpiperidin-4-yl]ethyl]piperidin-4-yl]-1H-indole is sourced from PubChem (CID 44534364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).