tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid

C108H111F3N30O19 — CID 161243505

IUPACtert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)Cn1cc(NC(=O)c2ccc(-c3cn[nH]c3)o2)c(-c2ccccn2)n1.CCOCCn1cc(NC(=O)c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1.COCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3)o2)c(-c2ccccn2)n1.Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O5.2C21H22N6O3.C20H20N6O3.C19H18N6O3.C2HF3O2/c1-5-34-13-12-30-16-19(22(29-30)18-8-6-7-11-26-18)28-23(32)21-10-9-20(35-21)17-14-27-31(15-17)24(33)36-25(2,3)4;2*1-21(2,29)13-27-12-16(19(25-27)15-6-4-5-9-22-15)24-20(28)18-8-7-17(30-18)14-10-23-26(3)11-14;1-20(2,28)12-26-11-15(18(25-26)14-5-3-4-8-21-14)24-19(27)17-7-6-16(29-17)13-9-22-23-10-13;1-27-9-8-25-12-15(18(24-25)14-4-2-3-7-20-14)23-19(26)17-6-5-16(28-17)13-10-21-22-11-13;3-2(4,5)1(6)7/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,32);2*4-12,29H,13H2,1-3H3,(H,24,28);3-11,28H,12H2,1-2H3,(H,22,23)(H,24,27);2-7,10-12H,8-9H2,1H3,(H,21,22)(H,23,26);(H,6,7)
InChIKeyHFHUQDQJPKLQLW-UHFFFAOYSA-N
MW2190.26 g/mol
LogP16.81
Rot. Bonds33

About tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid

tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 161243505) has the molecular formula C108H111F3N30O19 and a molecular weight of 2190.26 g/mol. Its IUPAC name is tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID161243505
Molecular FormulaC108H111F3N30O19
Molecular Weight2190.26 g/mol
Exact Mass2188.86
IUPAC Nametert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(O)Cn1cc(NC(=O)c2ccc(-c3cn[nH]c3)o2)c(-c2ccccn2)n1.CCOCCn1cc(NC(=O)c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1.COCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3)o2)c(-c2ccccn2)n1.Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N6O5.2C21H22N6O3.C20H20N6O3.C19H18N6O3.C2HF3O2/c1-5-34-13-12-30-16-19(22(29-30)18-8-6-7-11-26-18)28-23(32)21-10-9-20(35-21)17-14-27-31(15-17)24(33)36-25(2,3)4;2*1-21(2,29)13-27-12-16(19(25-27)15-6-4-5-9-22-15)24-20(28)18-8-7-17(30-18)14-10-23-26(3)11-14;1-20(2,28)12-26-11-15(18(25-26)14-5-3-4-8-21-14)24-19(27)17-7-6-16(29-17)13-9-22-23-10-13;1-27-9-8-25-12-15(18(24-25)14-4-2-3-7-20-14)23-19(26)17-6-5-16(28-17)13-10-21-22-11-13;3-2(4,5)1(6)7/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,32);2*4-12,29H,13H2,1-3H3,(H,24,28);3-11,28H,12H2,1-2H3,(H,22,23)(H,24,27);2-7,10-12H,8-9H2,1H3,(H,21,22)(H,23,26);(H,6,7)
InChIKeyHFHUQDQJPKLQLW-UHFFFAOYSA-N
XLogP16.81
TPSA618.32 Ų
H-Bond Donors11
H-Bond Acceptors41
Rotatable Bonds33
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002190.26
LogP ≤ 516.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 161243505) is tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(O)Cn1cc(NC(=O)c2ccc(-c3cn[nH]c3)o2)c(-c2ccccn2)n1.CCOCCn1cc(NC(=O)c2ccc(-c3cnn(C(=O)OC(C)(C)C)c3)o2)c(-c2ccccn2)n1.COCCn1cc(NC(=O)c2ccc(-c3cn[nH]c3)o2)c(-c2ccccn2)n1.Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.Cn1cc(-c2ccc(C(=O)Nc3cn(CC(C)(C)O)nc3-c3ccccn3)o2)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HFHUQDQJPKLQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5.2C21H22N6O3.C20H20N6O3.C19H18N6O3.C2HF3O2/c1-5-34-13-12-30-16-19(22(29-30)18-8-6-7-11-26-18)28-23(32)21-10-9-20(35-21)17-14-27-31(15-17)24(33)36-25(2,3)4;2*1-21(2,29)13-27-12-16(19(25-27)15-6-4-5-9-22-15)24-20(28)18-8-7-17(30-18)14-10-23-26(3)11-14;1-20(2,28)12-26-11-15(18(25-26)14-5-3-4-8-21-14)24-19(27)17-7-6-16(29-17)13-9-22-23-10-13;1-27-9-8-25-12-15(18(24-25)14-4-2-3-7-20-14)23-19(26)17-6-5-16(28-17)13-10-21-22-11-13;3-2(4,5)1(6)7/h6-11,14-16H,5,12-13H2,1-4H3,(H,28,32);2*4-12,29H,13H2,1-3H3,(H,24,28);3-11,28H,12H2,1-2H3,(H,22,23)(H,24,27);2-7,10-12H,8-9H2,1H3,(H,21,22)(H,23,26);(H,6,7).
What are the key properties of tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid?
tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 2190.26 g/mol, XLogP of 16.81, 33 rotatable bonds, 11 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[1-(2-ethoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]carbamoyl]furan-2-yl]pyrazole-1-carboxylate;bis(N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1-methylpyrazol-4-yl)furan-2-carboxamide);N-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;N-[1-(2-methoxyethyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161243505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).