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

C27H27ClFN5O3 — CID 171645939

IUPAC4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3Cl)ccnc2cc1F
InChIInChI=1S/C27H27ClFN5O3/c1-15-8-16(10-24(35)33-17-13-32-34(14-17)27(2,3)4)9-20(28)25(15)37-23-6-7-31-22-12-21(29)18(11-19(22)23)26(36)30-5/h6-9,11-14H,10H2,1-5H3,(H,30,36)(H,33,35)
InChIKeyTVNFSRAPQYPRQH-UHFFFAOYSA-N
MW524.00 g/mol
LogP5.62
Rot. Bonds6

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

4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide (PubChem CID 171645939) 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]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide.

Molecular Properties

Compound Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide
PubChem CID171645939
Molecular FormulaC27H27ClFN5O3
Molecular Weight524.00 g/mol
Exact Mass523.18
IUPAC Name4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide
SMILESCNC(=O)c1cc2c(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3Cl)ccnc2cc1F
InChIInChI=1S/C27H27ClFN5O3/c1-15-8-16(10-24(35)33-17-13-32-34(14-17)27(2,3)4)9-20(28)25(15)37-23-6-7-31-22-12-21(29)18(11-19(22)23)26(36)30-5/h6-9,11-14H,10H2,1-5H3,(H,30,36)(H,33,35)
InChIKeyTVNFSRAPQYPRQH-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide?
The IUPAC name of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide (CID 171645939) is 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide.
What is the SMILES notation for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide?
The canonical SMILES for 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide is CNC(=O)c1cc2c(Oc3c(C)cc(CC(=O)Nc4cnn(C(C)(C)C)c4)cc3Cl)ccnc2cc1F.
What is the InChIKey of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide?
The InChIKey is TVNFSRAPQYPRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3/c1-15-8-16(10-24(35)33-17-13-32-34(14-17)27(2,3)4)9-20(28)25(15)37-23-6-7-31-22-12-21(29)18(11-19(22)23)26(36)30-5/h6-9,11-14H,10H2,1-5H3,(H,30,36)(H,33,35).
What are the key properties of 4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide?
4-[4-[2-[(1-tert-butylpyrazol-4-yl)amino]-2-oxoethyl]-2-chloro-6-methylphenoxy]-7-fluoro-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]-2-chloro-6-methylphenoxy]-7-fluoro-N-methylquinoline-6-carboxamide is sourced from PubChem (CID 171645939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).