4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile

C29H31F3N6O2S — CID 161125554

About 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile

4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile (PubChem CID 161125554) has the molecular formula C29H31F3N6O2S and a molecular weight of 584.67 g/mol. Its IUPAC name is 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile.

Molecular Properties

• Compound Name: 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
• PubChem CID: 161125554
• Molecular Formula: C29H31F3N6O2S
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.22
• IUPAC Name: 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile
• SMILES: [H]N=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cn4)nc3[C@@H]3CC(F)(F)CC[C@H]3C(=O)CC(C)C#N)cc2)CC1
• InChI: InChI=1S/C29H31F3N6O2S/c1-19(16-33)14-26(39)23-8-9-29(31,32)15-24(23)28-25(18-38(36-28)27-7-4-21(30)17-35-27)20-2-5-22(6-3-20)37-10-12-41(34,40)13-11-37/h2-7,17-19,23-24,34H,8-15H2,1H3/t19?,23-,24-/m1/s1
• InChIKey: ULMYXADCIZUWTO-QLGUMYEUSA-N
• XLogP: 5.58
• TPSA: 115.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

The IUPAC name of 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile (CID 161125554) is 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile.

What is the SMILES notation for 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

The canonical SMILES for 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile is [H]N=S1(=O)CCN(c2ccc(-c3cn(-c4ccc(F)cn4)nc3[C@@H]3CC(F)(F)CC[C@H]3C(=O)CC(C)C#N)cc2)CC1.

What is the InChIKey of 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

The InChIKey is ULMYXADCIZUWTO-QLGUMYEUSA-N. The full InChI is InChI=1S/C29H31F3N6O2S/c1-19(16-33)14-26(39)23-8-9-29(31,32)15-24(23)28-25(18-38(36-28)27-7-4-21(30)17-35-27)20-2-5-22(6-3-20)37-10-12-41(34,40)13-11-37/h2-7,17-19,23-24,34H,8-15H2,1H3/t19?,23-,24-/m1/s1.

What are the key properties of 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile?

4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile has a molecular weight of 584.67 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,2R)-4,4-difluoro-2-[1-(5-fluoro-2-pyridinyl)-4-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)phenyl]pyrazol-3-yl]cyclohexyl]-2-methyl-4-oxobutanenitrile is sourced from PubChem (CID 161125554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).