4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

C29H29F4N5O2 — CID 177327581

IUPAC4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2nnc(C3CC3)o2)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O2.C7H7F/c23-22(24,25)16-7-4-10-26-18(16)12-30-21(31)15(13-5-2-1-3-6-13)11-17(29-30)20-28-27-19(32-20)14-8-9-14;1-6-3-2-4-7(8)5-6/h4,7,10-11,13-14H,1-3,5-6,8-9,12H2;2-5H,1H3
InChIKeyPYFBNDYVGQDJQN-UHFFFAOYSA-N
MW555.58 g/mol
LogP6.81
Rot. Bonds5

About 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene

4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (PubChem CID 177327581) has the molecular formula C29H29F4N5O2 and a molecular weight of 555.58 g/mol. Its IUPAC name is 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
PubChem CID177327581
Molecular FormulaC29H29F4N5O2
Molecular Weight555.58 g/mol
Exact Mass555.23
IUPAC Name4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2nnc(C3CC3)o2)nn1Cc1ncccc1C(F)(F)F
InChIInChI=1S/C22H22F3N5O2.C7H7F/c23-22(24,25)16-7-4-10-26-18(16)12-30-21(31)15(13-5-2-1-3-6-13)11-17(29-30)20-28-27-19(32-20)14-8-9-14;1-6-3-2-4-7(8)5-6/h4,7,10-11,13-14H,1-3,5-6,8-9,12H2;2-5H,1H3
InChIKeyPYFBNDYVGQDJQN-UHFFFAOYSA-N
XLogP6.81
TPSA86.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The IUPAC name of 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene (CID 177327581) is 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene.
What is the SMILES notation for 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The canonical SMILES for 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is Cc1cccc(F)c1.O=c1c(C2CCCCC2)cc(-c2nnc(C3CC3)o2)nn1Cc1ncccc1C(F)(F)F.
What is the InChIKey of 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
The InChIKey is PYFBNDYVGQDJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2.C7H7F/c23-22(24,25)16-7-4-10-26-18(16)12-30-21(31)15(13-5-2-1-3-6-13)11-17(29-30)20-28-27-19(32-20)14-8-9-14;1-6-3-2-4-7(8)5-6/h4,7,10-11,13-14H,1-3,5-6,8-9,12H2;2-5H,1H3.
What are the key properties of 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene?
4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene has a molecular weight of 555.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-6-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[[3-(trifluoromethyl)-2-pyridinyl]methyl]pyridazin-3-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 177327581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).