N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide

C26H24Cl2FN3O3 — CID 19285684

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide (PubChem CID 19285684) has the molecular formula C26H24Cl2FN3O3 and a molecular weight of 516.40 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
• PubChem CID: 19285684
• Molecular Formula: C26H24Cl2FN3O3
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.12
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide
• SMILES: Cc1cc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)o2)c(C(C)C)cc1Cl
• InChI: InChI=1S/C26H24Cl2FN3O3/c1-15(2)18-12-21(28)16(3)11-24(18)34-14-17-7-8-23(35-17)26(33)30-25-9-10-32(31-25)13-19-20(27)5-4-6-22(19)29/h4-12,15H,13-14H2,1-3H3,(H,30,31,33)
• InChIKey: BQIANHWESREHCL-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 69.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide (CID 19285684) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide is Cc1cc(OCc2ccc(C(=O)Nc3ccn(Cc4c(F)cccc4Cl)n3)o2)c(C(C)C)cc1Cl.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

The InChIKey is BQIANHWESREHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN3O3/c1-15(2)18-12-21(28)16(3)11-24(18)34-14-17-7-8-23(35-17)26(33)30-25-9-10-32(31-25)13-19-20(27)5-4-6-22(19)29/h4-12,15H,13-14H2,1-3H3,(H,30,31,33).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide has a molecular weight of 516.40 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-[(4-chloro-5-methyl-2-propan-2-ylphenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 19285684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).