3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid

C28H21ClF2N4O5 — CID 91758306

About 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid

3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid (PubChem CID 91758306) has the molecular formula C28H21ClF2N4O5 and a molecular weight of 566.95 g/mol. Its IUPAC name is 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid
• PubChem CID: 91758306
• Molecular Formula: C28H21ClF2N4O5
• Molecular Weight: 566.95 g/mol
• Exact Mass: 566.12
• IUPAC Name: 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid
• SMILES: Cn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2
• InChI: InChI=1S/C28H21ClF2N4O5/c1-34-26-19-11-17(29)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-18(30)9-15)13-24(36)32-22-10-16(28(38)39)5-7-21(22)31/h2-11H,12-14H2,1H3,(H,32,36)(H,38,39)
• InChIKey: VJLVLEHRWCLRBO-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.95
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid?

The IUPAC name of 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid (CID 91758306) is 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid.

What is the SMILES notation for 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid?

The canonical SMILES for 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid is Cn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(Cl)ccc1OC2.

What is the InChIKey of 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid?

The InChIKey is VJLVLEHRWCLRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClF2N4O5/c1-34-26-19-11-17(29)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-18(30)9-15)13-24(36)32-22-10-16(28(38)39)5-7-21(22)31/h2-11H,12-14H2,1H3,(H,32,36)(H,38,39).

What are the key properties of 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid?

3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid has a molecular weight of 566.95 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(8-chloro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 91758306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).