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

C54H60F3N11O5 — CID 158979193

IUPACN-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(NCc1ccccc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C=NCc1ccccc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C24H24N6O2.C17H18N4O.C8H7NO.C2HF3O.C2H6.CH4/c31-24(26-15-18-5-2-1-3-6-18)29-12-10-19(11-13-29)21-16-25-22(30-17-27-28-23(21)30)9-8-20-7-4-14-32-20;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;10-7-9-6-8-4-2-1-3-5-8;3-2(4,5)1-6;1-2;/h1-7,10,14,16-17H,8-9,11-13,15H2,(H,26,31);4-5,7,10-12H,1-3,6,8-9H2;1-5H,6H2;1H;1-2H3;1H4/i;;;;1D;
InChIKeyJOTVGBDBPSOXTQ-YGJXFZMTSA-N
MW1001.15 g/mol
LogP10.89
Rot. Bonds12

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

N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158979193) has the molecular formula C54H60F3N11O5 and a molecular weight of 1001.15 g/mol. Its IUPAC name is N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound NameN-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde
PubChem CID158979193
Molecular FormulaC54H60F3N11O5
Molecular Weight1001.15 g/mol
Exact Mass1000.48
IUPAC NameN-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde
SMILESC.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(NCc1ccccc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C=NCc1ccccc1.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C24H24N6O2.C17H18N4O.C8H7NO.C2HF3O.C2H6.CH4/c31-24(26-15-18-5-2-1-3-6-18)29-12-10-19(11-13-29)21-16-25-22(30-17-27-28-23(21)30)9-8-20-7-4-14-32-20;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;10-7-9-6-8-4-2-1-3-5-8;3-2(4,5)1-6;1-2;/h1-7,10,14,16-17H,8-9,11-13,15H2,(H,26,31);4-5,7,10-12H,1-3,6,8-9H2;1-5H,6H2;1H;1-2H3;1H4/i;;;;1D;
InChIKeyJOTVGBDBPSOXTQ-YGJXFZMTSA-N
XLogP10.89
TPSA191.28 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.15
LogP ≤ 510.89
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 N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

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-[4-[4-(furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-yl]-2-phenylacetamide
CID 56675202
4-[4-(Furan-2-yl)phenyl]-11-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
CID 56678500
US9580437, Example 72
CID 121432845
US9580437, Example 219
CID 121433105
[4-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 138515967
US9580437, Example 210
CID 121432896
US9580437, Example 216
CID 121432999
[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 138516108
N-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]cyclohex-3-en-1-yl]benzamide
CID 138516182
tert-butyl 4-[5-(1-benzofuran-4-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155030888

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?
The IUPAC name of N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde (CID 158979193) is N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde is C.C1=C(c2cnc(CCc3ccco3)n3cnnc23)CCCC1.O=C(NCc1ccccc1)N1CC=C(c2cnc(CCc3ccco3)n3cnnc23)CC1.O=C=NCc1ccccc1.O=CC(F)(F)F.[2H]CC.
What is the InChIKey of N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?
The InChIKey is JOTVGBDBPSOXTQ-YGJXFZMTSA-N. The full InChI is InChI=1S/C24H24N6O2.C17H18N4O.C8H7NO.C2HF3O.C2H6.CH4/c31-24(26-15-18-5-2-1-3-6-18)29-12-10-19(11-13-29)21-16-25-22(30-17-27-28-23(21)30)9-8-20-7-4-14-32-20;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;10-7-9-6-8-4-2-1-3-5-8;3-2(4,5)1-6;1-2;/h1-7,10,14,16-17H,8-9,11-13,15H2,(H,26,31);4-5,7,10-12H,1-3,6,8-9H2;1-5H,6H2;1H;1-2H3;1H4/i;;;;1D;.
What are the key properties of N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde?
N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1001.15 g/mol, XLogP of 10.89, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]-3,6-dihydro-2H-pyridine-1-carboxamide;8-(cyclohexen-1-yl)-5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine;deuterioethane;isocyanatomethylbenzene;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158979193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).