1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

C29H32F3N5O2 — CID 147382087

IUPAC1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(CC(=O)c2c(C)nn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H32F3N5O2/c1-18-14-21(16-34-28(18)22-4-7-24(8-5-22)36-10-12-39-13-11-36)15-25(38)27-19(2)35-37(20(27)3)26-9-6-23(17-33-26)29(30,31)32/h4,6,9,14,16-17,24H,5,7-8,10-13,15H2,1-3H3
InChIKeyDLEFGMYTHQEVBN-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.30
Rot. Bonds6

About 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (PubChem CID 147382087) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
PubChem CID147382087
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(CC(=O)c2c(C)nn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N2CCOCC2)CC1
InChIInChI=1S/C29H32F3N5O2/c1-18-14-21(16-34-28(18)22-4-7-24(8-5-22)36-10-12-39-13-11-36)15-25(38)27-19(2)35-37(20(27)3)26-9-6-23(17-33-26)29(30,31)32/h4,6,9,14,16-17,24H,5,7-8,10-13,15H2,1-3H3
InChIKeyDLEFGMYTHQEVBN-UHFFFAOYSA-N
XLogP5.30
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (CID 147382087) is 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is Cc1cc(CC(=O)c2c(C)nn(-c3ccc(C(F)(F)F)cn3)c2C)cnc1C1=CCC(N2CCOCC2)CC1.
What is the InChIKey of 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The InChIKey is DLEFGMYTHQEVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-18-14-21(16-34-28(18)22-4-7-24(8-5-22)36-10-12-39-13-11-36)15-25(38)27-19(2)35-37(20(27)3)26-9-6-23(17-33-26)29(30,31)32/h4,6,9,14,16-17,24H,5,7-8,10-13,15H2,1-3H3.
What are the key properties of 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone has a molecular weight of 539.60 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 147382087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).