N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

C30H30F2N4O4S — CID 118010983

About N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide

N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 118010983) has the molecular formula C30H30F2N4O4S and a molecular weight of 580.66 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• PubChem CID: 118010983
• Molecular Formula: C30H30F2N4O4S
• Molecular Weight: 580.66 g/mol
• Exact Mass: 580.20
• IUPAC Name: N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide
• SMILES: CS(=O)(=O)C1CN(c2ccc(-c3nc(-c4ccc(F)cc4F)oc3C3CCCCC3C(=O)NC3(C#N)CC3)cc2)C1
• InChI: InChI=1S/C30H30F2N4O4S/c1-41(38,39)21-15-36(16-21)20-9-6-18(7-10-20)26-27(40-29(34-26)24-11-8-19(31)14-25(24)32)22-4-2-3-5-23(22)28(37)35-30(17-33)12-13-30/h6-11,14,21-23H,2-5,12-13,15-16H2,1H3,(H,35,37)
• InChIKey: VKMOGVVNQYFMQM-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 116.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide (CID 118010983) is N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is CS(=O)(=O)C1CN(c2ccc(-c3nc(-c4ccc(F)cc4F)oc3C3CCCCC3C(=O)NC3(C#N)CC3)cc2)C1.

What is the InChIKey of N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

The InChIKey is VKMOGVVNQYFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O4S/c1-41(38,39)21-15-36(16-21)20-9-6-18(7-10-20)26-27(40-29(34-26)24-11-8-19(31)14-25(24)32)22-4-2-3-5-23(22)28(37)35-30(17-33)12-13-30/h6-11,14,21-23H,2-5,12-13,15-16H2,1H3,(H,35,37).

What are the key properties of N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide?

N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 580.66 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyanocyclopropyl)-2-[2-(2,4-difluorophenyl)-4-[4-(3-methylsulfonylazetidin-1-yl)phenyl]-1,3-oxazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118010983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).