4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid

C26H25FN4O4 — CID 174373726

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
SMILESCc1c(Oc2ccnc3ccc(C(=O)O)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C26H25FN4O4/c1-15-21(35-22-9-10-28-20-7-5-17(25(33)34)11-19(20)22)8-6-16(24(15)27)12-23(32)30-18-13-29-31(14-18)26(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyVEZJGOHCOJQQKY-UHFFFAOYSA-N
MW476.51 g/mol
LogP5.31
Rot. Bonds6

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid (PubChem CID 174373726) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
PubChem CID174373726
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
SMILESCc1c(Oc2ccnc3ccc(C(=O)O)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F
InChIInChI=1S/C26H25FN4O4/c1-15-21(35-22-9-10-28-20-7-5-17(25(33)34)11-19(20)22)8-6-16(24(15)27)12-23(32)30-18-13-29-31(14-18)26(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,30,32)(H,33,34)
InChIKeyVEZJGOHCOJQQKY-UHFFFAOYSA-N
XLogP5.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid with MolForge

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Related Compounds

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-ethylquinoline-6-carboxamide
CID 171645503
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(4-hydroxypiperidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 171645496
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-(oxetan-3-yl)quinoline-6-carboxamide
CID 171646063
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(3-fluoroazetidine-1-carbonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 171646170
2-[4-[6-(benzenesulfonylmethyl)quinolin-4-yl]oxy-2-fluoro-3-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032350
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645964
N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 171646024
N-(1-tert-butylpyrazol-4-yl)-2-[2-fluoro-4-[6-(methylsulfonimidoyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645903
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide
CID 171646240
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(difluoromethylsulfonyl)quinolin-4-yl]oxy-3-methylphenyl]acetamide
CID 178032102
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
CID 174367060

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid (CID 174373726) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid is Cc1c(Oc2ccnc3ccc(C(=O)O)cc23)ccc(CC(=O)Nc2cnn(C(C)(C)C)c2)c1F.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid?
The InChIKey is VEZJGOHCOJQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-15-21(35-22-9-10-28-20-7-5-17(25(33)34)11-19(20)22)8-6-16(24(15)27)12-23(32)30-18-13-29-31(14-18)26(2,3)4/h5-11,13-14H,12H2,1-4H3,(H,30,32)(H,33,34).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid has a molecular weight of 476.51 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid is sourced from PubChem (CID 174373726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).