2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid

C26H20FN5O2 — CID 44631910

IUPAC2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C)c(-c2cc(F)c3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C26H20FN5O2/c1-15-7-3-6-10-22(15)32-25(30-20-9-5-4-8-18(20)26(33)34)23(16(2)31-32)17-13-19(27)24-21(14-17)28-11-12-29-24/h3-14,30H,1-2H3,(H,33,34)
InChIKeyNOWOPOVWIVWOBL-UHFFFAOYSA-N
MW453.48 g/mol
LogP5.68
Rot. Bonds5

About 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid

2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (PubChem CID 44631910) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
PubChem CID44631910
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
SMILESCc1ccccc1-n1nc(C)c(-c2cc(F)c3nccnc3c2)c1Nc1ccccc1C(=O)O
InChIInChI=1S/C26H20FN5O2/c1-15-7-3-6-10-22(15)32-25(30-20-9-5-4-8-18(20)26(33)34)23(16(2)31-32)17-13-19(27)24-21(14-17)28-11-12-29-24/h3-14,30H,1-2H3,(H,33,34)
InChIKeyNOWOPOVWIVWOBL-UHFFFAOYSA-N
XLogP5.68
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.48
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid with MolForge

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Related Compounds

4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
5-chloro-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175652
5-methyl-2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175736
2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175737
2-(4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175914
2-(1-(2-ethylphenyl)-3-methyl-4-(quinoxalin-6-yl)-1H-pyrazol-5-ylamino)-5-methoxybenzoic acid
CID 46176000
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid
CID 136118033
US10040779, Example 15
CID 76282293
US10040779, Example 18
CID 76282526
US10040779, Example 19
CID 76282527
US10040779, Example 20
CID 76282528
US10040779, Example 22
CID 76282530

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid (CID 44631910) is 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is Cc1ccccc1-n1nc(C)c(-c2cc(F)c3nccnc3c2)c1Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
The InChIKey is NOWOPOVWIVWOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-15-7-3-6-10-22(15)32-25(30-20-9-5-4-8-18(20)26(33)34)23(16(2)31-32)17-13-19(27)24-21(14-17)28-11-12-29-24/h3-14,30H,1-2H3,(H,33,34).
What are the key properties of 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid?
2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid has a molecular weight of 453.48 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid is sourced from PubChem (CID 44631910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).