4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide

C27H27ClFN5O3 — CID 174367060

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3cc(F)c(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)ccnc2cc1Cl
InChIInChI=1S/C27H27ClFN5O3/c1-15-8-16(9-25(35)33-17-13-32-34(14-17)27(2,3)4)21(29)12-24(15)37-23-6-7-31-22-11-20(28)18(10-19(22)23)26(36)30-5/h6-8,10-14H,9H2,1-5H3,(H,30,36)(H,33,35)
InChIKeyIMXGJGWPPSWHEP-UHFFFAOYSA-N
MW524.00 g/mol
LogP5.62
Rot. Bonds6

About 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide (PubChem CID 174367060) has the molecular formula C27H27ClFN5O3 and a molecular weight of 524.00 g/mol. Its IUPAC name is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
PubChem CID174367060
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3cc(F)c(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)ccnc2cc1Cl
InChIInChI=1S/C27H27ClFN5O3/c1-15-8-16(9-25(35)33-17-13-32-34(14-17)27(2,3)4)21(29)12-24(15)37-23-6-7-31-22-11-20(28)18(10-19(22)23)26(36)30-5/h6-8,10-14H,9H2,1-5H3,(H,30,36)(H,33,35)
InChIKeyIMXGJGWPPSWHEP-UHFFFAOYSA-N
XLogP5.62
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.00
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-chloroquinoline-6-carboxamide
CID 174367350
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylquinolin-4-yl]oxy-2-fluoro-5-methylphenyl]acetamide
CID 171645575
N-(1-tert-butylpyrazol-4-yl)-2-[2,5-dimethyl-4-(6-methylsulfonylquinolin-4-yl)oxyphenyl]acetamide
CID 171646024
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-fluoro-6-methylphenoxy]-7-fluoroquinoline-6-carboxamide
CID 171645531
N-(1-tert-butylpyrazol-4-yl)-2-[5-chloro-4-(6-cyclopropylsulfonylquinolin-4-yl)oxy-2-fluorophenyl]acetamide
CID 171646247
CID 176994092
CID 176994092
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]quinoline-6-carboxylic acid
CID 174373726
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]quinazoline-6-carboxamide
CID 171646287
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-3-fluoro-2-methylphenoxy]-N-ethylquinoline-6-carboxamide
CID 171645503
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylphenoxy]quinoline-6-sulfinic acid
CID 178032240
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-[3-fluoro-5-methyl-4-[6-[methyl(phenyl)phosphoryl]quinolin-4-yl]oxyphenyl]acetamide
CID 178032070

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide (CID 174367060) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3cc(F)c(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3C)ccnc2cc1Cl.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide?
The InChIKey is IMXGJGWPPSWHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-15-8-16(9-25(35)33-17-13-32-34(14-17)27(2,3)4)21(29)12-24(15)37-23-6-7-31-22-11-20(28)18(10-19(22)23)26(36)30-5/h6-8,10-14H,9H2,1-5H3,(H,30,36)(H,33,35).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide has a molecular weight of 524.00 g/mol, XLogP of 5.62, 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]-5-fluoro-2-methylphenoxy]-7-chloro-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 174367060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).