4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile

C₆₂H₆₂FN₅O₂S₃ — CID 158879437

About 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile

4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile (PubChem CID 158879437) has the molecular formula C₆₂H₆₂FN₅O₂S₃ and a molecular weight of 1024.41 g/mol. Its IUPAC name is 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
• PubChem CID: 158879437
• Molecular Formula: C₆₂H₆₂FN₅O₂S₃
• Molecular Weight: 1024.41 g/mol
• Exact Mass: 1023.40
• IUPAC Name: 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile
• SMILES: C.CC(=O)CC1(CSc2ccc(F)cc2-c2ccc(C#N)cc2)CC1.CC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.CCCC(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12
• InChI: InChI=1S/C22H22N2S.C20H18FNOS.C19H18N2OS.CH4/c1-4-12-22(2,3)25-21-11-13-24-15-20(21)19-10-9-16(14-23)17-7-5-6-8-18(17)19;1-14(23)11-20(8-9-20)13-24-19-7-6-17(21)10-18(19)16-4-2-15(12-22)3-5-16;1-14(22)10-19(7-8-19)13-23-18-6-9-21-12-17(18)16-4-2-15(11-20)3-5-16;/h5-11,13,15H,4,12H2,1-3H3;2-7,10H,8-9,11,13H2,1H3;2-6,9,12H,7-8,10,13H2,1H3;1H4
• InChIKey: JCVTYHGGUGCJNF-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 131.29 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1024.41
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile?

The IUPAC name of 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile (CID 158879437) is 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile.

What is the SMILES notation for 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile?

The canonical SMILES for 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile is C.CC(=O)CC1(CSc2ccc(F)cc2-c2ccc(C#N)cc2)CC1.CC(=O)CC1(CSc2ccncc2-c2ccc(C#N)cc2)CC1.CCCC(C)(C)Sc1ccncc1-c1ccc(C#N)c2ccccc12.

What is the InChIKey of 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile?

The InChIKey is JCVTYHGGUGCJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2S.C20H18FNOS.C19H18N2OS.CH4/c1-4-12-22(2,3)25-21-11-13-24-15-20(21)19-10-9-16(14-23)17-7-5-6-8-18(17)19;1-14(23)11-20(8-9-20)13-24-19-7-6-17(21)10-18(19)16-4-2-15(12-22)3-5-16;1-14(22)10-19(7-8-19)13-23-18-6-9-21-12-17(18)16-4-2-15(11-20)3-5-16;/h5-11,13,15H,4,12H2,1-3H3;2-7,10H,8-9,11,13H2,1H3;2-6,9,12H,7-8,10,13H2,1H3;1H4.

What are the key properties of 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile?

4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile has a molecular weight of 1024.41 g/mol, XLogP of 16.77, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-fluoro-2-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]phenyl]benzonitrile;methane;4-[4-(2-methylpentan-2-ylsulfanyl)-3-pyridinyl]naphthalene-1-carbonitrile;4-[4-[[1-(2-oxopropyl)cyclopropyl]methylsulfanyl]-3-pyridinyl]benzonitrile is sourced from PubChem (CID 158879437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158879437 — identifiers, structure, computed properties (public domain)

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