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

C28H21F3N4O5 — CID 118063583

IUPAC4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
SMILESCn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2
InChIInChI=1S/C28H21F3N4O5/c1-34-26-19-11-18(30)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-17(29)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)
InChIKeyOPRMEVNZUUBRSK-UHFFFAOYSA-N
MW550.49 g/mol
LogP4.38
Rot. Bonds7

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

4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid (PubChem CID 118063583) has the molecular formula C28H21F3N4O5 and a molecular weight of 550.49 g/mol. Its IUPAC name is 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
PubChem CID118063583
Molecular FormulaC28H21F3N4O5
Molecular Weight550.49 g/mol
Exact Mass550.15
IUPAC Name4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid
SMILESCn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2
InChIInChI=1S/C28H21F3N4O5/c1-34-26-19-11-18(30)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-17(29)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)
InChIKeyOPRMEVNZUUBRSK-UHFFFAOYSA-N
XLogP4.38
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.49
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid with MolForge

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Related Compounds

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Methyl 2-{1-methyl-1H,4H-chromeno[4,3-C]pyrazole-3-amido}benzoate
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N-(2-acetamidoethyl)-N-benzyl-8-butan-2-yl-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
The IUPAC name of 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid (CID 118063583) is 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid is Cn1nc(C(=O)N(CC(=O)Nc2cc(C(=O)O)ccc2F)Cc2cccc(F)c2)c2c1-c1cc(F)ccc1OC2.
What is the InChIKey of 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
The InChIKey is OPRMEVNZUUBRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N4O5/c1-34-26-19-11-18(30)6-8-23(19)40-14-20(26)25(33-34)27(37)35(12-15-3-2-4-17(29)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 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid?
4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid has a molecular weight of 550.49 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(3-fluorophenyl)methyl]amino]acetyl]amino]benzoic acid is sourced from PubChem (CID 118063583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).