1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide

C30H35F3N6O — CID 46081761

IUPAC1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3[nH]cc(CCN4CCN(c5cccc(C(F)(F)F)c5)CC4)c3c2)nn1C(C)(C)C
InChIInChI=1S/C30H35F3N6O/c1-20-16-27(36-39(20)29(2,3)4)28(40)35-23-8-9-26-25(18-23)21(19-34-26)10-11-37-12-14-38(15-13-37)24-7-5-6-22(17-24)30(31,32)33/h5-9,16-19,34H,10-15H2,1-4H3,(H,35,40)
InChIKeyWEYPPLNHVWGPTD-UHFFFAOYSA-N
MW552.65 g/mol
LogP6.06
Rot. Bonds6

About 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide

1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide (PubChem CID 46081761) has the molecular formula C30H35F3N6O and a molecular weight of 552.65 g/mol. Its IUPAC name is 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide
PubChem CID46081761
Molecular FormulaC30H35F3N6O
Molecular Weight552.65 g/mol
Exact Mass552.28
IUPAC Name1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc3[nH]cc(CCN4CCN(c5cccc(C(F)(F)F)c5)CC4)c3c2)nn1C(C)(C)C
InChIInChI=1S/C30H35F3N6O/c1-20-16-27(36-39(20)29(2,3)4)28(40)35-23-8-9-26-25(18-23)21(19-34-26)10-11-37-12-14-38(15-13-37)24-7-5-6-22(17-24)30(31,32)33/h5-9,16-19,34H,10-15H2,1-4H3,(H,35,40)
InChIKeyWEYPPLNHVWGPTD-UHFFFAOYSA-N
XLogP6.06
TPSA69.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide (CID 46081761) is 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc3[nH]cc(CCN4CCN(c5cccc(C(F)(F)F)c5)CC4)c3c2)nn1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide?
The InChIKey is WEYPPLNHVWGPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O/c1-20-16-27(36-39(20)29(2,3)4)28(40)35-23-8-9-26-25(18-23)21(19-34-26)10-11-37-12-14-38(15-13-37)24-7-5-6-22(17-24)30(31,32)33/h5-9,16-19,34H,10-15H2,1-4H3,(H,35,40).
What are the key properties of 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide?
1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide has a molecular weight of 552.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-methyl-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1H-indol-5-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 46081761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).