1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C29H32F3N5O — CID 134329711

IUPAC1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)Cn5ccc(C(F)(F)F)n5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H32F3N5O/c1-17(2)27-23-15-21(5-6-24(23)34-28(27)22-13-18(3)33-19(4)14-22)20-7-10-36(11-8-20)26(38)16-37-12-9-25(35-37)29(30,31)32/h5-6,9,12-15,17,20,34H,7-8,10-11,16H2,1-4H3
InChIKeyBQNKLHRVLKMLDX-UHFFFAOYSA-N
MW523.60 g/mol
LogP6.59
Rot. Bonds5

About 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 134329711) has the molecular formula C29H32F3N5O and a molecular weight of 523.60 g/mol. Its IUPAC name is 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID134329711
Molecular FormulaC29H32F3N5O
Molecular Weight523.60 g/mol
Exact Mass523.26
IUPAC Name1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(-c2[nH]c3ccc(C4CCN(C(=O)Cn5ccc(C(F)(F)F)n5)CC4)cc3c2C(C)C)cc(C)n1
InChIInChI=1S/C29H32F3N5O/c1-17(2)27-23-15-21(5-6-24(23)34-28(27)22-13-18(3)33-19(4)14-22)20-7-10-36(11-8-20)26(38)16-37-12-9-25(35-37)29(30,31)32/h5-6,9,12-15,17,20,34H,7-8,10-11,16H2,1-4H3
InChIKeyBQNKLHRVLKMLDX-UHFFFAOYSA-N
XLogP6.59
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 134329711) is 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(-c2[nH]c3ccc(C4CCN(C(=O)Cn5ccc(C(F)(F)F)n5)CC4)cc3c2C(C)C)cc(C)n1.
What is the InChIKey of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is BQNKLHRVLKMLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O/c1-17(2)27-23-15-21(5-6-24(23)34-28(27)22-13-18(3)33-19(4)14-22)20-7-10-36(11-8-20)26(38)16-37-12-9-25(35-37)29(30,31)32/h5-6,9,12-15,17,20,34H,7-8,10-11,16H2,1-4H3.
What are the key properties of 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 523.60 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 134329711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).