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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(C#N)C(N)=O)C[C@H]2O)c1F
InChIInChI=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
InChIKeyZRLCCYONVYXFGE-DKKDMOBXSA-N
MW509.51 g/mol
LogP2.13
Rot. Bonds9

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 Name2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
PubChem CID156511661
Molecular FormulaC23H27F4N7O2
Molecular Weight509.51 g/mol
Exact Mass509.22
IUPAC Name2-cyano-2-[(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
SMILESCCN(Cc1ccc(C(F)(F)F)cc1)c1ncnc(NC[C@@H]2CCN(C(C#N)C(N)=O)C[C@H]2O)c1F
InChIInChI=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
InChIKeyZRLCCYONVYXFGE-DKKDMOBXSA-N
XLogP2.13
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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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).

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