N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

C30H29F4N9O5 — CID 166140513

IUPACN-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC4CC(C3)O4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C30H29F4N9O5/c1-16-25(39-7-9-40(10-8-39)26(46)24-22(44)3-2-6-35-24)27(47)43-29(37-28(38-43)41-13-18-12-19(14-41)48-18)42(16)15-23(45)36-21-5-4-17(11-20(21)31)30(32,33)34/h2-6,11,18-19,44H,7-10,12-15H2,1H3,(H,36,45)
InChIKeyUBGXNRGLFGVXBU-UHFFFAOYSA-N
MW671.61 g/mol
LogP2.04
Rot. Bonds6

About N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide

N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (PubChem CID 166140513) has the molecular formula C30H29F4N9O5 and a molecular weight of 671.61 g/mol. Its IUPAC name is N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
PubChem CID166140513
Molecular FormulaC30H29F4N9O5
Molecular Weight671.61 g/mol
Exact Mass671.22
IUPAC NameN-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
SMILESCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC4CC(C3)O4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C30H29F4N9O5/c1-16-25(39-7-9-40(10-8-39)26(46)24-22(44)3-2-6-35-24)27(47)43-29(37-28(38-43)41-13-18-12-19(14-41)48-18)42(16)15-23(45)36-21-5-4-17(11-20(21)31)30(32,33)34/h2-6,11,18-19,44H,7-10,12-15H2,1H3,(H,36,45)
InChIKeyUBGXNRGLFGVXBU-UHFFFAOYSA-N
XLogP2.04
TPSA150.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.61
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide (CID 166140513) is N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is Cc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CC4CC(C3)O4)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
The InChIKey is UBGXNRGLFGVXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N9O5/c1-16-25(39-7-9-40(10-8-39)26(46)24-22(44)3-2-6-35-24)27(47)43-29(37-28(38-43)41-13-18-12-19(14-41)48-18)42(16)15-23(45)36-21-5-4-17(11-20(21)31)30(32,33)34/h2-6,11,18-19,44H,7-10,12-15H2,1H3,(H,36,45).
What are the key properties of N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide?
N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide has a molecular weight of 671.61 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-[6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-5-methyl-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 166140513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).