2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane

C24H29F7N6O2 — CID 157390748

About 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane

2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane (PubChem CID 157390748) has the molecular formula C24H29F7N6O2 and a molecular weight of 566.52 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane
• PubChem CID: 157390748
• Molecular Formula: C24H29F7N6O2
• Molecular Weight: 566.52 g/mol
• Exact Mass: 566.22
• IUPAC Name: 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane
• SMILES: C.NC(=O)CN1CC[C@@H](CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3F)c2F)C(F)(F)C1
• InChI: InChI=1S/C23H25F7N6O2.CH4/c24-16-7-13(23(28,29)30)1-2-15(16)17-10-38-6-5-36(17)21-19(25)20(33-12-34-21)32-8-14-3-4-35(9-18(31)37)11-22(14,26)27;/h1-2,7,12,14,17H,3-6,8-11H2,(H2,31,37)(H,32,33,34);1H4/t14-,17+;/m0./s1
• InChIKey: BLYYEGMOXUFOGJ-SQQLFYIASA-N
• XLogP: 3.84
• TPSA: 96.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.52
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane?

The IUPAC name of 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane (CID 157390748) is 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane.

What is the SMILES notation for 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane?

The canonical SMILES for 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane is C.NC(=O)CN1CC[C@@H](CNc2ncnc(N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3F)c2F)C(F)(F)C1.

What is the InChIKey of 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane?

The InChIKey is BLYYEGMOXUFOGJ-SQQLFYIASA-N. The full InChI is InChI=1S/C23H25F7N6O2.CH4/c24-16-7-13(23(28,29)30)1-2-15(16)17-10-38-6-5-36(17)21-19(25)20(33-12-34-21)32-8-14-3-4-35(9-18(31)37)11-22(14,26)27;/h1-2,7,12,14,17H,3-6,8-11H2,(H2,31,37)(H,32,33,34);1H4/t14-,17+;/m0./s1.

What are the key properties of 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane?

2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane has a molecular weight of 566.52 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(3S)-3-[2-fluoro-4-(trifluoromethyl)phenyl]morpholin-4-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide;methane is sourced from PubChem (CID 157390748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).