2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid

C21H16BrF2N3O4 — CID 122663063

IUPAC2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid
SMILESCn1nc(C(=O)N(CC(=O)O)Cc2cc(F)ccc2F)c2c1-c1cc(Br)ccc1OC2
InChIInChI=1S/C21H16BrF2N3O4/c1-26-20-14-7-12(22)2-5-17(14)31-10-15(20)19(25-26)21(30)27(9-18(28)29)8-11-6-13(23)3-4-16(11)24/h2-7H,8-10H2,1H3,(H,28,29)
InChIKeyMYANNIISWZYMOP-UHFFFAOYSA-N
MW492.28 g/mol
LogP3.75
Rot. Bonds5

About 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid

2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid (PubChem CID 122663063) has the molecular formula C21H16BrF2N3O4 and a molecular weight of 492.28 g/mol. Its IUPAC name is 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid
PubChem CID122663063
Molecular FormulaC21H16BrF2N3O4
Molecular Weight492.28 g/mol
Exact Mass491.03
IUPAC Name2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid
SMILESCn1nc(C(=O)N(CC(=O)O)Cc2cc(F)ccc2F)c2c1-c1cc(Br)ccc1OC2
InChIInChI=1S/C21H16BrF2N3O4/c1-26-20-14-7-12(22)2-5-17(14)31-10-15(20)19(25-26)21(30)27(9-18(28)29)8-11-6-13(23)3-4-16(11)24/h2-7H,8-10H2,1H3,(H,28,29)
InChIKeyMYANNIISWZYMOP-UHFFFAOYSA-N
XLogP3.75
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.28
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid (CID 122663063) is 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid is Cn1nc(C(=O)N(CC(=O)O)Cc2cc(F)ccc2F)c2c1-c1cc(Br)ccc1OC2.
What is the InChIKey of 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid?
The InChIKey is MYANNIISWZYMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF2N3O4/c1-26-20-14-7-12(22)2-5-17(14)31-10-15(20)19(25-26)21(30)27(9-18(28)29)8-11-6-13(23)3-4-16(11)24/h2-7H,8-10H2,1H3,(H,28,29).
What are the key properties of 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid?
2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid has a molecular weight of 492.28 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-bromo-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2,5-difluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 122663063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).