2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane

C27H37F4N5O5S — CID 159330619

About 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane

2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane (PubChem CID 159330619) has the molecular formula C27H37F4N5O5S and a molecular weight of 619.68 g/mol. Its IUPAC name is 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane.

Molecular Properties

• Compound Name: 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane
• PubChem CID: 159330619
• Molecular Formula: C27H37F4N5O5S
• Molecular Weight: 619.68 g/mol
• Exact Mass: 619.25
• IUPAC Name: 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane
• SMILES: C.COc1cc(F)c(C(=O)NC2CCOCC2)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1
• InChI: InChI=1S/C26H33F4N5O5S.CH4/c1-39-23-13-19(27)17(24(36)32-16-7-9-40-10-8-16)12-22(23)34-25-31-14-18(26(28,29)30)21(33-25)11-15-5-3-4-6-20(15)35-41(2,37)38;/h12-16,20,35H,3-11H2,1-2H3,(H,32,36)(H,31,33,34);1H4/t15-,20+;/m0./s1
• InChIKey: LEXSYRHTXKEKLX-ICCPGPOKSA-N
• XLogP: 4.58
• TPSA: 131.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.68
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane?

The IUPAC name of 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane (CID 159330619) is 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane.

What is the SMILES notation for 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane?

The canonical SMILES for 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane is C.COc1cc(F)c(C(=O)NC2CCOCC2)cc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2NS(C)(=O)=O)n1.

What is the InChIKey of 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane?

The InChIKey is LEXSYRHTXKEKLX-ICCPGPOKSA-N. The full InChI is InChI=1S/C26H33F4N5O5S.CH4/c1-39-23-13-19(27)17(24(36)32-16-7-9-40-10-8-16)12-22(23)34-25-31-14-18(26(28,29)30)21(33-25)11-15-5-3-4-6-20(15)35-41(2,37)38;/h12-16,20,35H,3-11H2,1-2H3,(H,32,36)(H,31,33,34);1H4/t15-,20+;/m0./s1.

What are the key properties of 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane?

2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane has a molecular weight of 619.68 g/mol, XLogP of 4.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[4-[[(1S,2R)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methoxy-N-(oxan-4-yl)benzamide;methane is sourced from PubChem (CID 159330619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).