4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide

C26H25ClFN5O3 — CID 174367350

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2cc(Cl)c(C(N)=O)cc12
InChIInChI=1S/C26H25ClFN5O3/c1-14-7-15(9-23(34)32-16-12-31-33(13-16)26(2,3)4)8-20(28)24(14)36-22-5-6-30-21-11-19(27)17(25(29)35)10-18(21)22/h5-8,10-13H,9H2,1-4H3,(H2,29,35)(H,32,34)
InChIKeyFAHSLHPVXHFDTK-UHFFFAOYSA-N
MW509.97 g/mol
LogP5.36
Rot. Bonds6

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide (PubChem CID 174367350) has the molecular formula C26H25ClFN5O3 and a molecular weight of 509.97 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
PubChem CID174367350
Molecular FormulaC26H25ClFN5O3
Molecular Weight509.97 g/mol
Exact Mass509.16
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
SMILESCc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2cc(Cl)c(C(N)=O)cc12
InChIInChI=1S/C26H25ClFN5O3/c1-14-7-15(9-23(34)32-16-12-31-33(13-16)26(2,3)4)8-20(28)24(14)36-22-5-6-30-21-11-19(27)17(25(29)35)10-18(21)22/h5-8,10-13H,9H2,1-4H3,(H2,29,35)(H,32,34)
InChIKeyFAHSLHPVXHFDTK-UHFFFAOYSA-N
XLogP5.36
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.97
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide with MolForge

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Related Compounds

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]quinoline-6-carboxamide
CID 171646240
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032070
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-(cyclopropylsulfonylamino)quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032343
CID 178032052
CID 178032052
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(pyrimidin-2-ylmethylsulfonyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032309
2-[4-(6-benzylsulfonylquinolin-4-yl)oxy-3-fluoro-5-methylphenyl]-N-(1-tert-butylpyrazol-4-yl)acetamide
CID 178032101
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
CID 174367060
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-(1-pyridazin-3-ylethylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 178032284
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-5-methyl-4-[6-[(1S)-1-pyrazin-2-ylethyl]sulfonylquinolin-4-yl]oxyphenyl]acetamide
CID 178032268
N-(1-tert-butylpyrazol-4-yl)-2-[3-fluoro-4-[6-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]sulfinyl]quinolin-4-yl]oxy-5-methylphenyl]acetamide
CID 178032164

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide (CID 174367350) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide is Cc1cc(CC(=O)Nc2cnn(C(C)(C)C)c2)cc(F)c1Oc1ccnc2cc(Cl)c(C(N)=O)cc12.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide?
The InChIKey is FAHSLHPVXHFDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN5O3/c1-14-7-15(9-23(34)32-16-12-31-33(13-16)26(2,3)4)8-20(28)24(14)36-22-5-6-30-21-11-19(27)17(25(29)35)10-18(21)22/h5-8,10-13H,9H2,1-4H3,(H2,29,35)(H,32,34).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide has a molecular weight of 509.97 g/mol, XLogP of 5.36, 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]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide is sourced from PubChem (CID 174367350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).