2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

C23H27F4N7O2 — CID 156511661

About 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156511661) has the molecular formula C23H27F4N7O2 and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156511661
• Molecular Formula: C23H27F4N7O2
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.22
• IUPAC Name: 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(C#N)C(N)=O)C[C@H]2O)c1F
• InChI: InChI=1S/C23H27F4N7O2/c1-2-33(11-14-3-5-16(6-4-14)23(25,26)27)22-19(24)21(31-13-32-22)30-10-15-7-8-34(12-18(15)35)17(9-28)20(29)36/h3-6,13,15,17-18,35H,2,7-8,10-12H2,1H3,(H2,29,36)(H,30,31,32)/t15-,17?,18+/m0/s1
• InChIKey: ZRLCCYONVYXFGE-DKKDMOBXSA-N
• XLogP: 2.13
• TPSA: 131.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156511661) is 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(C#N)C(N)=O)C[C@H]2O)c1F.

What is the InChIKey of 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is ZRLCCYONVYXFGE-DKKDMOBXSA-N. The full InChI is InChI=1S/C23H27F4N7O2/c1-2-33(11-14-3-5-16(6-4-14)23(25,26)27)22-19(24)21(31-13-32-22)30-10-15-7-8-34(12-18(15)35)17(9-28)20(29)36/h3-6,13,15,17-18,35H,2,7-8,10-12H2,1H3,(H2,29,36)(H,30,31,32)/t15-,17?,18+/m0/s1.

What are the key properties of 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 509.51 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156511661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).