ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane

C73H69F9N14O — CID 161428652

IUPACethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane
SMILESC.C.C.C1CCOC1.CC.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(C)nc4)c3n2)cc1.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)cc1.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)cc1
InChIInChI=1S/C22H15F3N4.2C21H14F3N5.C4H8O.C2H6.3CH4/c1-14-3-8-17(9-4-14)19-11-20(22(23,24)25)29-21(28-19)18(13-27-29)10-7-16-6-5-15(2)26-12-16;2*1-13-2-6-15(7-3-13)17-10-18(21(22,23)24)29-20(28-17)16(12-27-29)8-4-14-5-9-19(25)26-11-14;1-2-4-5-3-1;1-2;;;/h3-6,8-9,11-13H,1-2H3;2*2-3,5-7,9-12H,1H3,(H2,25,26);1-4H2;1-2H3;3*1H4
InChIKeyVXSCQLSOXOPVKP-UHFFFAOYSA-N
MW1329.43 g/mol
LogP16.76
Rot. Bonds3

About ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane

ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane (PubChem CID 161428652) has the molecular formula C73H69F9N14O and a molecular weight of 1329.43 g/mol. Its IUPAC name is ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane.

Molecular Properties

Compound Nameethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane
PubChem CID161428652
Molecular FormulaC73H69F9N14O
Molecular Weight1329.43 g/mol
Exact Mass1328.56
IUPAC Nameethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane
SMILESC.C.C.C1CCOC1.CC.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(C)nc4)c3n2)cc1.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)cc1.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)cc1
InChIInChI=1S/C22H15F3N4.2C21H14F3N5.C4H8O.C2H6.3CH4/c1-14-3-8-17(9-4-14)19-11-20(22(23,24)25)29-21(28-19)18(13-27-29)10-7-16-6-5-15(2)26-12-16;2*1-13-2-6-15(7-3-13)17-10-18(21(22,23)24)29-20(28-17)16(12-27-29)8-4-14-5-9-19(25)26-11-14;1-2-4-5-3-1;1-2;;;/h3-6,8-9,11-13H,1-2H3;2*2-3,5-7,9-12H,1H3,(H2,25,26);1-4H2;1-2H3;3*1H4
InChIKeyVXSCQLSOXOPVKP-UHFFFAOYSA-N
XLogP16.76
TPSA190.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001329.43
LogP ≤ 516.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-4-[7-[3-methyl-1-piperidin-4-yl-5-(trifluoromethyl)pyrazol-4-yl]-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]morpholine
CID 164032805
US20240018151, Example 10
CID 163266601
4-(5-(3-(5,5-difluoropiperidin-3-yl)-1H-pyrazol-1-yl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)morpholine
CID 177778936
5-[3-[1-(2-Morpholin-4-ylethyl)pyrazolo[3,4-b]pyridin-5-yl]imidazo[1,2-b]pyridazin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 59613312
N,N-dimethyl-3-[2-propyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]aniline;4-[[3-[2-propyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-6-yl]phenyl]methyl]morpholine
CID 89618337
1-[4-[[8-[4-[[4-Fluoro-3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-8-[4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]piperidin-1-yl]methyl]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol
CID 90877281
N-[1-(difluoromethyl)pyrazol-4-yl]-3-[4-[[4-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methyl]-5-methylmorpholin-2-yl]-8-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-2-amine
CID 91421822
Ethane;5-[2-[7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine
CID 145556752
7-[1-[Oxan-4-yl-[6-(trifluoromethyl)pyridin-3-yl]methyl]pyrazol-4-yl]-5-[2-(trifluoromethyl)pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 155213502
7-[1-[[6-(Difluoromethyl)pyridin-3-yl]-(oxan-4-yl)methyl]pyrazol-4-yl]-5-[6-(trifluoromethyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 155213582
8-[1-(2,2-Difluoropropyl)pyrazol-4-yl]-6-[1-[oxan-4-yl-[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 155231920
7-[1-[2-Methyl-1-[6-(trifluoromethyl)pyridin-3-yl]propyl]pyrazol-4-yl]-5-[2-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 155231978

Frequently Asked Questions

What is the IUPAC name of ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane?
The IUPAC name of ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane (CID 161428652) is ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane.
What is the SMILES notation for ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane?
The canonical SMILES for ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane is C.C.C.C1CCOC1.CC.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(C)nc4)c3n2)cc1.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)cc1.Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C#Cc4ccc(N)nc4)c3n2)cc1.
What is the InChIKey of ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane?
The InChIKey is VXSCQLSOXOPVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4.2C21H14F3N5.C4H8O.C2H6.3CH4/c1-14-3-8-17(9-4-14)19-11-20(22(23,24)25)29-21(28-19)18(13-27-29)10-7-16-6-5-15(2)26-12-16;2*1-13-2-6-15(7-3-13)17-10-18(21(22,23)24)29-20(28-17)16(12-27-29)8-4-14-5-9-19(25)26-11-14;1-2-4-5-3-1;1-2;;;/h3-6,8-9,11-13H,1-2H3;2*2-3,5-7,9-12H,1H3,(H2,25,26);1-4H2;1-2H3;3*1H4.
What are the key properties of ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane?
ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane has a molecular weight of 1329.43 g/mol, XLogP of 16.76, 3 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;5-(4-methylphenyl)-3-[2-(6-methyl-3-pyridinyl)ethynyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine;bis(5-[2-[5-(4-methylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]pyridin-2-amine);oxolane is sourced from PubChem (CID 161428652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).