2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid

C28H27F2N5O5 — CID 118615238

About 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid

2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid (PubChem CID 118615238) has the molecular formula C28H27F2N5O5 and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
• PubChem CID: 118615238
• Molecular Formula: C28H27F2N5O5
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid
• SMILES: COc1cc2c(cc1-c1cnn(CC(=O)O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(F)cc(F)c1)CO2
• InChI: InChI=1S/C28H27F2N5O5/c1-28(2,3)33(4)27(38)25-21-14-40-23-10-22(39-5)19(15-11-31-34(12-15)13-24(36)37)9-20(23)26(21)35(32-25)18-7-16(29)6-17(30)8-18/h6-12H,13-14H2,1-5H3,(H,36,37)
• InChIKey: FMHPDBQVGAUBMP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 111.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid (CID 118615238) is 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid is COc1cc2c(cc1-c1cnn(CC(=O)O)c1)-c1c(c(C(=O)N(C)C(C)(C)C)nn1-c1cc(F)cc(F)c1)CO2.

What is the InChIKey of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

The InChIKey is FMHPDBQVGAUBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5/c1-28(2,3)33(4)27(38)25-21-14-40-23-10-22(39-5)19(15-11-31-34(12-15)13-24(36)37)9-20(23)26(21)35(32-25)18-7-16(29)6-17(30)8-18/h6-12H,13-14H2,1-5H3,(H,36,37).

What are the key properties of 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid?

2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid has a molecular weight of 551.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[tert-butyl(methyl)carbamoyl]-1-(3,5-difluorophenyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 118615238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).