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

C23H25F7N6O — CID 156511913

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

2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide (PubChem CID 156511913) has the molecular formula C23H25F7N6O and a molecular weight of 534.48 g/mol. Its IUPAC name is 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
• PubChem CID: 156511913
• Molecular Formula: C23H25F7N6O
• Molecular Weight: 534.48 g/mol
• Exact Mass: 534.20
• IUPAC Name: 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide
• SMILES: NC(=O)CN1CC[C@@H](CNc2ncnc(N3CCC[C@@H]3c3ccc(C(F)(F)F)cc3F)c2F)C(F)(F)C1
• InChI: InChI=1S/C23H25F7N6O/c24-16-8-13(23(28,29)30)3-4-15(16)17-2-1-6-36(17)21-19(25)20(33-12-34-21)32-9-14-5-7-35(10-18(31)37)11-22(14,26)27/h3-4,8,12,14,17H,1-2,5-7,9-11H2,(H2,31,37)(H,32,33,34)/t14-,17+/m0/s1
• InChIKey: WFWZUFIWQJMIQB-WMLDXEAASA-N
• XLogP: 3.97
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.48
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide (CID 156511913) is 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide.

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

The canonical SMILES for 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide is NC(=O)CN1CC[C@@H](CNc2ncnc(N3CCC[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-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide?

The InChIKey is WFWZUFIWQJMIQB-WMLDXEAASA-N. The full InChI is InChI=1S/C23H25F7N6O/c24-16-8-13(23(28,29)30)3-4-15(16)17-2-1-6-36(17)21-19(25)20(33-12-34-21)32-9-14-5-7-35(10-18(31)37)11-22(14,26)27/h3-4,8,12,14,17H,1-2,5-7,9-11H2,(H2,31,37)(H,32,33,34)/t14-,17+/m0/s1.

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

2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide has a molecular weight of 534.48 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-3,3-difluoro-4-[[[5-fluoro-6-[(2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 156511913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).