8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde

C54H60F3N11O5 — CID 159510549

IUPAC8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N2CC=C(c3cnc(CCc4ccco4)n4cnnc34)CC2)cc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C24H24N6O2.C17H18N4O.C8H7NO.C2HF3O.C2H6.CH4/c1-17-4-6-19(7-5-17)27-24(31)29-12-10-18(11-13-29)21-15-25-22(30-16-26-28-23(21)30)9-8-20-3-2-14-32-20;1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-7-2-4-8(5-3-7)9-6-10;3-2(4,5)1-6;1-2;/h2-7,10,14-16H,8-9,11-13H2,1H3,(H,27,31);4-5,7,10-12H,1-3,6,8-9H2;2-5H,1H3;1H;1-2H3;1H4/i;;;;1D;
InChIKeyMANUYWVMMKDYLK-YGJXFZMTSA-N
MW1001.15 g/mol
LogP11.96
Rot. Bonds10

About 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde

8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 159510549) has the molecular formula C54H60F3N11O5 and a molecular weight of 1001.15 g/mol. Its IUPAC name is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde
PubChem CID159510549
Molecular FormulaC54H60F3N11O5
Molecular Weight1001.15 g/mol
Exact Mass1000.48
IUPAC Name8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N2CC=C(c3cnc(CCc4ccco4)n4cnnc34)CC2)cc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C24H24N6O2.C17H18N4O.C8H7NO.C2HF3O.C2H6.CH4/c1-17-4-6-19(7-5-17)27-24(31)29-12-10-18(11-13-29)21-15-25-22(30-16-26-28-23(21)30)9-8-20-3-2-14-32-20;1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-7-2-4-8(5-3-7)9-6-10;3-2(4,5)1-6;1-2;/h2-7,10,14-16H,8-9,11-13H2,1H3,(H,27,31);4-5,7,10-12H,1-3,6,8-9H2;2-5H,1H3;1H;1-2H3;1H4/i;;;;1D;
InChIKeyMANUYWVMMKDYLK-YGJXFZMTSA-N
XLogP11.96
TPSA191.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.15
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

Ethyl 2-[4-[[4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
CID 11282593
Benzene, ethenyl-, polymer with butyl 2-propenoate, 2-hydroxyethyl 2-methyl-2-propenoate, methyl 2-methyl-2-propenoate, 2-propenamide and 2-propenenitrile
CID 10993916
1-[4-(Furan-2-yl)-11-propyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 10994317
1-[11-Butyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11733601
1-[11-Ethyl-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11826577
1-[4-[4-(Furan-2-yl)phenyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-(4-methoxyphenyl)urea
CID 56664889
1-[4-[4-(Furan-2-yl)phenyl]-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-3-phenylurea
CID 56678499
N-(3-(3-(furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880227
N-(3-(3-(5-(pyrrolidin-1-ylmethyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880228
N-(3-(3-(5-((4-ethylpiperazin-1-yl)methyl)furan-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880229
3-[6-(furan-3-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]oxy-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146556192
Ethyl 2-[4-[[11-(cyclohexylmethyl)-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]carbamoylamino]phenyl]acetate
CID 11203547

Frequently Asked Questions

What is the IUPAC name of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde (CID 159510549) is 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.Cc1ccc(N=C=O)cc1.Cc1ccc(NC(=O)N2CC=C(c3cnc(CCc4ccco4)n4cnnc34)CC2)cc1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is MANUYWVMMKDYLK-YGJXFZMTSA-N. The full InChI is InChI=1S/C24H24N6O2.C17H18N4O.C8H7NO.C2HF3O.C2H6.CH4/c1-17-4-6-19(7-5-17)27-24(31)29-12-10-18(11-13-29)21-15-25-22(30-16-26-28-23(21)30)9-8-20-3-2-14-32-20;1-2-5-13(6-3-1)15-11-18-16(21-12-19-20-17(15)21)9-8-14-7-4-10-22-14;1-7-2-4-8(5-3-7)9-6-10;3-2(4,5)1-6;1-2;/h2-7,10,14-16H,8-9,11-13H2,1H3,(H,27,31);4-5,7,10-12H,1-3,6,8-9H2;2-5H,1H3;1H;1-2H3;1H4/i;;;;1D;.
What are the key properties of 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde?
8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1001.15 g/mol, XLogP of 11.96, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-N-(4-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxamide;1-isocyanato-4-methylbenzene;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159510549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).