2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

C31H33ClF3N9O5 — CID 166140495

IUPAC2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(N3CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C31H33ClF3N9O5/c1-3-22-25(40-8-10-41(11-9-40)27(47)24-26(46)20(32)6-7-36-24)28(48)44-30(38-29(39-44)42-12-14-49-15-13-42)43(22)17-23(45)37-21-5-4-19(16-18(21)2)31(33,34)35/h4-7,16,46H,3,8-15,17H2,1-2H3,(H,37,45)
InChIKeyVRALRYMTCNZLJO-UHFFFAOYSA-N
MW704.11 g/mol
LogP2.97
Rot. Bonds7

About 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 166140495) has the molecular formula C31H33ClF3N9O5 and a molecular weight of 704.11 g/mol. Its IUPAC name is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
PubChem CID166140495
Molecular FormulaC31H33ClF3N9O5
Molecular Weight704.11 g/mol
Exact Mass703.22
IUPAC Name2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(N3CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C31H33ClF3N9O5/c1-3-22-25(40-8-10-41(11-9-40)27(47)24-26(46)20(32)6-7-36-24)28(48)44-30(38-29(39-44)42-12-14-49-15-13-42)43(22)17-23(45)37-21-5-4-19(16-18(21)2)31(33,34)35/h4-7,16,46H,3,8-15,17H2,1-2H3,(H,37,45)
InChIKeyVRALRYMTCNZLJO-UHFFFAOYSA-N
XLogP2.97
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.11
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 166140495) is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(N3CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is VRALRYMTCNZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N9O5/c1-3-22-25(40-8-10-41(11-9-40)27(47)24-26(46)20(32)6-7-36-24)28(48)44-30(38-29(39-44)42-12-14-49-15-13-42)43(22)17-23(45)37-21-5-4-19(16-18(21)2)31(33,34)35/h4-7,16,46H,3,8-15,17H2,1-2H3,(H,37,45).
What are the key properties of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?
2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 704.11 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-ethyl-2-morpholin-4-yl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 166140495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).