N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

C28H25Cl2FN4O3 — CID 118615579

About N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide

N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 118615579) has the molecular formula C28H25Cl2FN4O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 118615579
• Molecular Formula: C28H25Cl2FN4O3
• Molecular Weight: 555.44 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2
• InChI: InChI=1S/C28H25Cl2FN4O3/c1-28(2,3)34(4)27(36)24-21-14-38-23-13-22(37-5)19(18-7-6-8-32-26(18)31)12-20(23)25(21)35(33-24)17-10-15(29)9-16(30)11-17/h6-13H,14H2,1-5H3
• InChIKey: CJSPIXILFBWDFP-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide (CID 118615579) is N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is COc1cc2c(cc1-c1cccnc1F)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(Cl)cc(Cl)c1)CO2.

What is the InChIKey of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

The InChIKey is CJSPIXILFBWDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O3/c1-28(2,3)34(4)27(36)24-21-14-38-23-13-22(37-5)19(18-7-6-8-32-26(18)31)12-20(23)25(21)35(33-24)17-10-15(29)9-16(30)11-17/h6-13H,14H2,1-5H3.

What are the key properties of N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide?

N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 555.44 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-1-(3,5-dichlorophenyl)-8-(2-fluoro-3-pyridinyl)-7-methoxy-N-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 118615579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).