N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C28H26F2N6O3 — CID 118615261

About N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615261) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615261
• Molecular Formula: C28H26F2N6O3
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1nn(C)cc1C#N)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C28H26F2N6O3/c1-28(2,3)35(5)27(37)25-21-14-39-23-11-22(38-6)19(24-15(12-31)13-34(4)32-24)10-20(23)26(21)36(33-25)18-8-16(29)7-17(30)9-18/h7-11,13H,14H2,1-6H3
• InChIKey: IQAIZNNREAMTKW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 98.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615261) is N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1nn(C)cc1C#N)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is IQAIZNNREAMTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-28(2,3)35(5)27(37)25-21-14-39-23-11-22(38-6)19(24-15(12-31)13-34(4)32-24)10-20(23)26(21)36(33-25)18-8-16(29)7-17(30)9-18/h7-11,13H,14H2,1-6H3.

What are the key properties of N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 532.55 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-8-(4-cyano-1-methylpyrazol-3-yl)-1-(3,5-difluorophenyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).