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

C31H31ClF3N9O5 — CID 166140457

IUPAC2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C31H31ClF3N9O5/c1-3-20-25(41-11-13-42(14-12-41)28(47)24-26(46)18(32)9-10-36-24)29(48)44-30(39-27(40-44)21-6-4-5-15-49-21)43(20)16-23(45)38-19-7-8-22(31(33,34)35)37-17(19)2/h6-10,46H,3-5,11-16H2,1-2H3,(H,38,45)
InChIKeyBHGKMQIWNXBIBY-UHFFFAOYSA-N
MW702.09 g/mol
LogP3.68
Rot. Bonds7

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

2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 166140457) has the molecular formula C31H31ClF3N9O5 and a molecular weight of 702.09 g/mol. Its IUPAC name is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID166140457
Molecular FormulaC31H31ClF3N9O5
Molecular Weight702.09 g/mol
Exact Mass701.21
IUPAC Name2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C31H31ClF3N9O5/c1-3-20-25(41-11-13-42(14-12-41)28(47)24-26(46)18(32)9-10-36-24)29(48)44-30(39-27(40-44)21-6-4-5-15-49-21)43(20)16-23(45)38-19-7-8-22(31(33,34)35)37-17(19)2/h6-10,46H,3-5,11-16H2,1-2H3,(H,38,45)
InChIKeyBHGKMQIWNXBIBY-UHFFFAOYSA-N
XLogP3.68
TPSA160.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.09
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide with MolForge

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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]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide (CID 166140457) is 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is CCc1c(N2CCN(C(=O)c3nccc(Cl)c3O)CC2)c(=O)n2nc(C3=CCCCO3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C.
What is the InChIKey of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is BHGKMQIWNXBIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF3N9O5/c1-3-20-25(41-11-13-42(14-12-41)28(47)24-26(46)18(32)9-10-36-24)29(48)44-30(39-27(40-44)21-6-4-5-15-49-21)43(20)16-23(45)38-19-7-8-22(31(33,34)35)37-17(19)2/h6-10,46H,3-5,11-16H2,1-2H3,(H,38,45).
What are the key properties of 2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[6-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 702.09 g/mol, XLogP of 3.68, 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]-2-(3,4-dihydro-2H-pyran-6-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 166140457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).