2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid

C27H21F2N5O2 — CID 67173683

IUPAC2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Nc1c(-c2cc(F)c3nccnc3c2)c(C)nn1-c1cccc(F)c1C
InChIInChI=1S/C27H21F2N5O2/c1-14-6-4-7-18(27(35)36)24(14)32-26-23(17-12-20(29)25-21(13-17)30-10-11-31-25)16(3)33-34(26)22-9-5-8-19(28)15(22)2/h4-13,32H,1-3H3,(H,35,36)
InChIKeyWETXAWQCAYLPJB-UHFFFAOYSA-N
MW485.49 g/mol
LogP6.13
Rot. Bonds5

About 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid

2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid (PubChem CID 67173683) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid
PubChem CID67173683
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Nc1c(-c2cc(F)c3nccnc3c2)c(C)nn1-c1cccc(F)c1C
InChIInChI=1S/C27H21F2N5O2/c1-14-6-4-7-18(27(35)36)24(14)32-26-23(17-12-20(29)25-21(13-17)30-10-11-31-25)16(3)33-34(26)22-9-5-8-19(28)15(22)2/h4-13,32H,1-3H3,(H,35,36)
InChIKeyWETXAWQCAYLPJB-UHFFFAOYSA-N
XLogP6.13
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.49
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(8-fluoroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 44631910
2-[[2-(3-fluoro-2-methylphenyl)-5-methylpyrazol-3-yl]amino]-3-methylbenzoic acid
CID 67171523
3-methyl-2-[(1-phenyl-4-quinoxalin-6-ylpyrazol-5-yl)amino]benzoic acid
CID 67172550
[2-[[1-(2,5-difluorophenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]phenyl]-methoxymethanol
CID 91438895
2-[[1-(2-ethylphenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46176000
2-[[1-(2-chlorophenyl)-3-methyl-4-quinoxalin-6-ylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175738
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxy-3-methylbenzoic acid
CID 67173495
5-methoxy-2-[[3-methyl-1-(2-methylphenyl)-4-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrazol-5-yl]amino]benzoic acid
CID 46175252
2-[[4-(2-hydroxy-1,2-dihydroquinoxalin-6-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]benzoic acid
CID 91147473
2-[[1-(5-fluoro-2-methylphenyl)-3-methyl-4-phenylpyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 154060049
2-[[4-(1H-indazol-5-yl)-3-methyl-1-(2-methylphenyl)pyrazol-5-yl]amino]-5-methoxybenzoic acid
CID 46175998
2-(4-fluoroanilino)-3-methylbenzoic acid
CID 174940932

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid (CID 67173683) is 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Nc1c(-c2cc(F)c3nccnc3c2)c(C)nn1-c1cccc(F)c1C.
What is the InChIKey of 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid?
The InChIKey is WETXAWQCAYLPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c1-14-6-4-7-18(27(35)36)24(14)32-26-23(17-12-20(29)25-21(13-17)30-10-11-31-25)16(3)33-34(26)22-9-5-8-19(28)15(22)2/h4-13,32H,1-3H3,(H,35,36).
What are the key properties of 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid?
2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid has a molecular weight of 485.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-fluoro-2-methylphenyl)-4-(8-fluoroquinoxalin-6-yl)-3-methylpyrazol-5-yl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 67173683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).