1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

C33H37FN4O3S — CID 157073189

About 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile

1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (PubChem CID 157073189) has the molecular formula C33H37FN4O3S and a molecular weight of 588.75 g/mol. Its IUPAC name is 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• PubChem CID: 157073189
• Molecular Formula: C33H37FN4O3S
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.26
• IUPAC Name: 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile
• SMILES: CC1(C)CCC(c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)C(C(=O)CC2(C#N)CC2)C1
• InChI: InChI=1S/C33H37FN4O3S/c1-32(2)12-11-27(28(19-32)30(39)20-33(22-35)13-14-33)31-29(21-38(36-31)26-9-5-24(34)6-10-26)23-3-7-25(8-4-23)37-15-17-42(40,41)18-16-37/h3-10,21,27-28H,11-20H2,1-2H3
• InChIKey: ACQZHLAMVIYQJZ-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 96.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile (CID 157073189) is 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is CC1(C)CCC(c2nn(-c3ccc(F)cc3)cc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)C(C(=O)CC2(C#N)CC2)C1.

What is the InChIKey of 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

The InChIKey is ACQZHLAMVIYQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O3S/c1-32(2)12-11-27(28(19-32)30(39)20-33(22-35)13-14-33)31-29(21-38(36-31)26-9-5-24(34)6-10-26)23-3-7-25(8-4-23)37-15-17-42(40,41)18-16-37/h3-10,21,27-28H,11-20H2,1-2H3.

What are the key properties of 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile?

1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile has a molecular weight of 588.75 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5,5-dimethylcyclohexyl]-2-oxoethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 157073189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).