1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

C27H29F2N5O2 — CID 146980542

IUPAC1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1c(C(=O)Cc2ccc(C3=CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)F)cn1
InChIInChI=1S/C27H29F2N5O2/c1-18-23(17-32-34(18)26-9-5-21(16-31-26)27(28)29)25(35)14-19-2-8-24(30-15-19)20-3-6-22(7-4-20)33-10-12-36-13-11-33/h2-3,5,8-9,15-17,22,27H,4,6-7,10-14H2,1H3
InChIKeyAOFKIFKZUZEMNK-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.60
Rot. Bonds7

About 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone

1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (PubChem CID 146980542) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
PubChem CID146980542
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone
SMILESCc1c(C(=O)Cc2ccc(C3=CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)F)cn1
InChIInChI=1S/C27H29F2N5O2/c1-18-23(17-32-34(18)26-9-5-21(16-31-26)27(28)29)25(35)14-19-2-8-24(30-15-19)20-3-6-22(7-4-20)33-10-12-36-13-11-33/h2-3,5,8-9,15-17,22,27H,4,6-7,10-14H2,1H3
InChIKeyAOFKIFKZUZEMNK-UHFFFAOYSA-N
XLogP4.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone (CID 146980542) is 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is Cc1c(C(=O)Cc2ccc(C3=CCC(N4CCOCC4)CC3)nc2)cnn1-c1ccc(C(F)F)cn1.
What is the InChIKey of 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
The InChIKey is AOFKIFKZUZEMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-18-23(17-32-34(18)26-9-5-21(16-31-26)27(28)29)25(35)14-19-2-8-24(30-15-19)20-3-6-22(7-4-20)33-10-12-36-13-11-33/h2-3,5,8-9,15-17,22,27H,4,6-7,10-14H2,1H3.
What are the key properties of 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone?
1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone has a molecular weight of 493.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-(difluoromethyl)-2-pyridinyl]-5-methylpyrazol-4-yl]-2-[6-(4-morpholin-4-ylcyclohexen-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 146980542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).