3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide

C91H97N21O8S2 — CID 158386223

About 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide

3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide (PubChem CID 158386223) has the molecular formula C91H97N21O8S2 and a molecular weight of 1677.05 g/mol. Its IUPAC name is 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide
• PubChem CID: 158386223
• Molecular Formula: C91H97N21O8S2
• Molecular Weight: 1677.05 g/mol
• Exact Mass: 1675.73
• IUPAC Name: 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide
• SMILES: C=C(OC)c1ccc2ncc(-n3cnc(-c4cc(C(=O)NC5CC5)ccc4C)c3)n2c1.C=S(=O)(N1CCn2ncc(-n3cc(-c4cc(C(=O)NC5CC5)ccc4C)cn3)c2C1)C(C)(C)C.Cc1ccc(C(=O)NC2CC2)cc1-c1cn(-c2cnc3ccc(C(=O)N(C)C)cn23)cn1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2csc(CO)n2)c1
• InChI: InChI=1S/C25H32N6O2S.C24H24N6O2.C24H23N5O2.C18H18N4O2S/c1-17-6-7-18(24(32)28-20-8-9-20)12-21(17)19-13-26-31(15-19)22-14-27-30-11-10-29(16-23(22)30)34(5,33)25(2,3)4;1-15-4-5-16(23(31)27-18-7-8-18)10-19(15)20-13-29(14-26-20)22-11-25-21-9-6-17(12-30(21)22)24(32)28(2)3;1-15-4-5-17(24(30)27-19-7-8-19)10-20(15)21-13-28(14-26-21)23-11-25-22-9-6-18(12-29(22)23)16(2)31-3;1-11-2-3-12(18(24)20-14-4-5-14)6-15(11)13-7-19-22(8-13)16-10-25-17(9-23)21-16/h6-7,12-15,20H,5,8-11,16H2,1-4H3,(H,28,32);4-6,9-14,18H,7-8H2,1-3H3,(H,27,31);4-6,9-14,19H,2,7-8H2,1,3H3,(H,27,30);2-3,6-8,10,14,23H,4-5,9H2,1H3,(H,20,24)
• InChIKey: GWKFHPCDJNPRGC-UHFFFAOYSA-N
• XLogP: 12.96
• TPSA: 323.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1677.05
LogP ≤ 5	12.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide?

The IUPAC name of 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide (CID 158386223) is 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide.

What is the SMILES notation for 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide?

The canonical SMILES for 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide is C=C(OC)c1ccc2ncc(-n3cnc(-c4cc(C(=O)NC5CC5)ccc4C)c3)n2c1.C=S(=O)(N1CCn2ncc(-n3cc(-c4cc(C(=O)NC5CC5)ccc4C)cn3)c2C1)C(C)(C)C.Cc1ccc(C(=O)NC2CC2)cc1-c1cn(-c2cnc3ccc(C(=O)N(C)C)cn23)cn1.Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2csc(CO)n2)c1.

What is the InChIKey of 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide?

The InChIKey is GWKFHPCDJNPRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2S.C24H24N6O2.C24H23N5O2.C18H18N4O2S/c1-17-6-7-18(24(32)28-20-8-9-20)12-21(17)19-13-26-31(15-19)22-14-27-30-11-10-29(16-23(22)30)34(5,33)25(2,3)4;1-15-4-5-16(23(31)27-18-7-8-18)10-19(15)20-13-29(14-26-20)22-11-25-21-9-6-17(12-30(21)22)24(32)28(2)3;1-15-4-5-17(24(30)27-19-7-8-19)10-20(15)21-13-28(14-26-21)23-11-25-22-9-6-18(12-29(22)23)16(2)31-3;1-11-2-3-12(18(24)20-14-4-5-14)6-15(11)13-7-19-22(8-13)16-10-25-17(9-23)21-16/h6-7,12-15,20H,5,8-11,16H2,1-4H3,(H,28,32);4-6,9-14,18H,7-8H2,1-3H3,(H,27,31);4-6,9-14,19H,2,7-8H2,1,3H3,(H,27,30);2-3,6-8,10,14,23H,4-5,9H2,1H3,(H,20,24).

What are the key properties of 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide?

3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide has a molecular weight of 1677.05 g/mol, XLogP of 12.96, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5-(tert-butyl-methylidene-oxo-λ6-sulfanyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide;3-[4-[5-(cyclopropylcarbamoyl)-2-methylphenyl]imidazol-1-yl]-N,N-dimethylimidazo[1,2-a]pyridine-6-carboxamide;N-cyclopropyl-3-[1-[2-(hydroxymethyl)-1,3-thiazol-4-yl]pyrazol-4-yl]-4-methylbenzamide;N-cyclopropyl-3-[1-[6-(1-methoxyethenyl)imidazo[1,2-a]pyridin-3-yl]imidazol-4-yl]-4-methylbenzamide is sourced from PubChem (CID 158386223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).