tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide

C87H87N25O18 — CID 158413605

IUPACtert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.COC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.COC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.Cn1cc(-c2ccc(C(=O)Nc3cn(C)nc3-c3ccccn3)o2)cn1.O=CO.O=CO.O=CO
InChIInChI=1S/C24H25N7O4.2C21H20N6O3.C18H16N6O2.3CH2O2/c1-24(2,3)35-23(33)30-12-16(13-30)31-14-18(21(29-31)17-6-4-5-9-25-17)28-22(32)20-8-7-19(34-20)15-10-26-27-11-15;2*1-29-15-8-14(9-15)27-12-17(20(26-27)16-4-2-3-7-22-16)25-21(28)19-6-5-18(30-19)13-10-23-24-11-13;1-23-10-12(9-20-23)15-6-7-16(26-15)18(25)21-14-11-24(2)22-17(14)13-5-3-4-8-19-13;3*2-1-3/h4-11,14,16H,12-13H2,1-3H3,(H,26,27)(H,28,32);2*2-7,10-12,14-15H,8-9H2,1H3,(H,23,24)(H,25,28);3-11H,1-2H3,(H,21,25);3*1H,(H,2,3)
InChIKeyGZPMWOISPKMDHZ-UHFFFAOYSA-N
MW1770.81 g/mol
LogP12.86
Rot. Bonds21

About tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide

tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide (PubChem CID 158413605) has the molecular formula C87H87N25O18 and a molecular weight of 1770.81 g/mol. Its IUPAC name is tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound Nametert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide
PubChem CID158413605
Molecular FormulaC87H87N25O18
Molecular Weight1770.81 g/mol
Exact Mass1769.67
IUPAC Nametert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide
SMILESCC(C)(C)OC(=O)N1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.COC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.COC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.Cn1cc(-c2ccc(C(=O)Nc3cn(C)nc3-c3ccccn3)o2)cn1.O=CO.O=CO.O=CO
InChIInChI=1S/C24H25N7O4.2C21H20N6O3.C18H16N6O2.3CH2O2/c1-24(2,3)35-23(33)30-12-16(13-30)31-14-18(21(29-31)17-6-4-5-9-25-17)28-22(32)20-8-7-19(34-20)15-10-26-27-11-15;2*1-29-15-8-14(9-15)27-12-17(20(26-27)16-4-2-3-7-22-16)25-21(28)19-6-5-18(30-19)13-10-23-24-11-13;1-23-10-12(9-20-23)15-6-7-16(26-15)18(25)21-14-11-24(2)22-17(14)13-5-3-4-8-19-13;3*2-1-3/h4-11,14,16H,12-13H2,1-3H3,(H,26,27)(H,28,32);2*2-7,10-12,14-15H,8-9H2,1H3,(H,23,24)(H,25,28);3-11H,1-2H3,(H,21,25);3*1H,(H,2,3)
InChIKeyGZPMWOISPKMDHZ-UHFFFAOYSA-N
XLogP12.86
TPSA555.56 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds21
Heavy Atoms130
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001770.81
LogP ≤ 512.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide?
The IUPAC name of tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide (CID 158413605) is tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide?
The canonical SMILES for tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide is CC(C)(C)OC(=O)N1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.COC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.COC1CC(n2cc(NC(=O)c3ccc(-c4cn[nH]c4)o3)c(-c3ccccn3)n2)C1.Cn1cc(-c2ccc(C(=O)Nc3cn(C)nc3-c3ccccn3)o2)cn1.O=CO.O=CO.O=CO.
What is the InChIKey of tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide?
The InChIKey is GZPMWOISPKMDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4.2C21H20N6O3.C18H16N6O2.3CH2O2/c1-24(2,3)35-23(33)30-12-16(13-30)31-14-18(21(29-31)17-6-4-5-9-25-17)28-22(32)20-8-7-19(34-20)15-10-26-27-11-15;2*1-29-15-8-14(9-15)27-12-17(20(26-27)16-4-2-3-7-22-16)25-21(28)19-6-5-18(30-19)13-10-23-24-11-13;1-23-10-12(9-20-23)15-6-7-16(26-15)18(25)21-14-11-24(2)22-17(14)13-5-3-4-8-19-13;3*2-1-3/h4-11,14,16H,12-13H2,1-3H3,(H,26,27)(H,28,32);2*2-7,10-12,14-15H,8-9H2,1H3,(H,23,24)(H,25,28);3-11H,1-2H3,(H,21,25);3*1H,(H,2,3).
What are the key properties of tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide?
tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide has a molecular weight of 1770.81 g/mol, XLogP of 12.86, 21 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[5-(1H-pyrazol-4-yl)furan-2-carbonyl]amino]-3-pyridin-2-ylpyrazol-1-yl]azetidine-1-carboxylate;formic acid;bis(N-[1-(3-methoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-5-(1H-pyrazol-4-yl)furan-2-carboxamide);5-(1-methylpyrazol-4-yl)-N-(1-methyl-3-pyridin-2-ylpyrazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 158413605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).