N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid

C85H84F2N28O10S4 — CID 158944481

About N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid

N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid (PubChem CID 158944481) has the molecular formula C85H84F2N28O10S4 and a molecular weight of 1824.06 g/mol. Its IUPAC name is N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid.

Molecular Properties

• Compound Name: N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid
• PubChem CID: 158944481
• Molecular Formula: C85H84F2N28O10S4
• Molecular Weight: 1824.06 g/mol
• Exact Mass: 1822.58
• IUPAC Name: N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid
• SMILES: CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cc(F)ccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cccc(F)n3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.O=CO
• InChI: InChI=1S/2C21H20FN7O2S.2C21H21N7O2S.CH2O2/c1-2-31-15-6-14(7-15)29-10-17(19(28-29)16-5-13(22)3-4-23-16)26-20(30)18-11-32-21(27-18)12-8-24-25-9-12;1-2-31-14-6-13(7-14)29-10-16(19(28-29)15-4-3-5-18(22)25-15)26-20(30)17-11-32-21(27-17)12-8-23-24-9-12;2*1-2-30-15-7-14(8-15)28-11-17(19(27-28)16-5-3-4-6-22-16)25-20(29)18-12-31-21(26-18)13-9-23-24-10-13;2-1-3/h3-5,8-11,14-15H,2,6-7H2,1H3,(H,24,25)(H,26,30);3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,26,30);2*3-6,9-12,14-15H,2,7-8H2,1H3,(H,23,24)(H,25,29);1H,(H,2,3)
• InChIKey: JKQNYYSWKBFRNO-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 479.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.06
LogP ≤ 5	15.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid?

The IUPAC name of N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid (CID 158944481) is N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid.

What is the SMILES notation for N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid?

The canonical SMILES for N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid is CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cc(F)ccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3cccc(F)n3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.CCOC1CC(n2cc(NC(=O)c3csc(-c4cn[nH]c4)n3)c(-c3ccccn3)n2)C1.O=CO.

What is the InChIKey of N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid?

The InChIKey is JKQNYYSWKBFRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H20FN7O2S.2C21H21N7O2S.CH2O2/c1-2-31-15-6-14(7-15)29-10-17(19(28-29)16-5-13(22)3-4-23-16)26-20(30)18-11-32-21(27-18)12-8-24-25-9-12;1-2-31-14-6-13(7-14)29-10-16(19(28-29)15-4-3-5-18(22)25-15)26-20(30)17-11-32-21(27-17)12-8-23-24-9-12;2*1-2-30-15-7-14(8-15)28-11-17(19(27-28)16-5-3-4-6-22-16)25-20(29)18-12-31-21(26-18)13-9-23-24-10-13;2-1-3/h3-5,8-11,14-15H,2,6-7H2,1H3,(H,24,25)(H,26,30);3-5,8-11,13-14H,2,6-7H2,1H3,(H,23,24)(H,26,30);2*3-6,9-12,14-15H,2,7-8H2,1H3,(H,23,24)(H,25,29);1H,(H,2,3).

What are the key properties of N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid?

N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid has a molecular weight of 1824.06 g/mol, XLogP of 15.11, 28 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-ethoxycyclobutyl)-3-(4-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;N-[1-(3-ethoxycyclobutyl)-3-(6-fluoro-2-pyridinyl)pyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide;bis(N-[1-(3-ethoxycyclobutyl)-3-pyridin-2-ylpyrazol-4-yl]-2-(1H-pyrazol-4-yl)-1,3-thiazole-4-carboxamide);formic acid is sourced from PubChem (CID 158944481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).