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

C29H32F3N5O2 — CID 146721454

IUPAC1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(-n2ncc(C(=O)Cc3cnc(C4=CCC(N5CCOCC5)CC4)c(C)c3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C29H32F3N5O2/c1-18-13-27(33-17-25(18)29(30,31)32)37-20(3)24(16-35-37)26(38)14-21-12-19(2)28(34-15-21)22-4-6-23(7-5-22)36-8-10-39-11-9-36/h4,12-13,15-17,23H,5-11,14H2,1-3H3
InChIKeyRFBMJQYMUKFNQZ-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.30
Rot. Bonds6

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

1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (PubChem CID 146721454) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
PubChem CID146721454
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1cc(-n2ncc(C(=O)Cc3cnc(C4=CCC(N5CCOCC5)CC4)c(C)c3)c2C)ncc1C(F)(F)F
InChIInChI=1S/C29H32F3N5O2/c1-18-13-27(33-17-25(18)29(30,31)32)37-20(3)24(16-35-37)26(38)14-21-12-19(2)28(34-15-21)22-4-6-23(7-5-22)36-8-10-39-11-9-36/h4,12-13,15-17,23H,5-11,14H2,1-3H3
InChIKeyRFBMJQYMUKFNQZ-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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[4-methyl-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-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (CID 146721454) is 1-[5-methyl-1-[4-methyl-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-[5-methyl-1-[4-methyl-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-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is Cc1cc(-n2ncc(C(=O)Cc3cnc(C4=CCC(N5CCOCC5)CC4)c(C)c3)c2C)ncc1C(F)(F)F.
What is the InChIKey of 1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The InChIKey is RFBMJQYMUKFNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-18-13-27(33-17-25(18)29(30,31)32)37-20(3)24(16-35-37)26(38)14-21-12-19(2)28(34-15-21)22-4-6-23(7-5-22)36-8-10-39-11-9-36/h4,12-13,15-17,23H,5-11,14H2,1-3H3.
What are the key properties of 1-[5-methyl-1-[4-methyl-5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[5-methyl-6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
1-[5-methyl-1-[4-methyl-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-[5-methyl-1-[4-methyl-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 146721454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).