N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide

C28H24FN5O3S — CID 167444623

IUPACN-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4cc(F)ccc4cc3C(=O)N=S(C)(C)=O)cc2)n1
InChIInChI=1S/C28H24FN5O3S/c1-34-16-24(18-10-12-30-13-11-18)27(32-34)19-5-8-22(9-6-19)37-17-26-23(28(35)33-38(2,3)36)14-20-4-7-21(29)15-25(20)31-26/h4-16H,17H2,1-3H3
InChIKeyIKYFZDXXUGHOPQ-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.28
Rot. Bonds6

About N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide

N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide (PubChem CID 167444623) has the molecular formula C28H24FN5O3S and a molecular weight of 529.60 g/mol. Its IUPAC name is N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide
PubChem CID167444623
Molecular FormulaC28H24FN5O3S
Molecular Weight529.60 g/mol
Exact Mass529.16
IUPAC NameN-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide
SMILESCn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4cc(F)ccc4cc3C(=O)N=S(C)(C)=O)cc2)n1
InChIInChI=1S/C28H24FN5O3S/c1-34-16-24(18-10-12-30-13-11-18)27(32-34)19-5-8-22(9-6-19)37-17-26-23(28(35)33-38(2,3)36)14-20-4-7-21(29)15-25(20)31-26/h4-16H,17H2,1-3H3
InChIKeyIKYFZDXXUGHOPQ-UHFFFAOYSA-N
XLogP5.28
TPSA99.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide with MolForge

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Related Compounds

2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-1,6-naphthyridine
CID 140627213
butanedioic acid;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline
CID 24857794
N-[2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinolin-4-yl]methanesulfonamide
CID 167444521
7-chloro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline;hydron;2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoxaline;chloride
CID 69225611
1-methyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]benzimidazole
CID 23648644
2-[[4-(1-(111C)methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]pyrido[3,2-d]pyrimidine
CID 72706913
2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]-[1,3]oxazolo[5,4-b]pyridine
CID 140627223
2-[4-pyridin-4-yl-3-[4-(quinolin-2-ylmethoxy)phenyl]pyrazol-1-yl]ethyl methanesulfonate
CID 58544885
1-cyclopropyl-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]benzimidazole
CID 23648648
butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3,5-dimethylpyridine
CID 51353527
butanedioic acid;2-[[4-[1-(2-fluoroethyl)-4-pyridin-4-ylpyrazol-3-yl]phenoxy]methyl]-3-methoxypyridine
CID 53466461
4-[3-(4-fluorophenyl)-1-methylpyrazol-4-yl]-2-methylpyridine
CID 155401195

Frequently Asked Questions

What is the IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide?
The IUPAC name of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide (CID 167444623) is N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide?
The canonical SMILES for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide is Cn1cc(-c2ccncc2)c(-c2ccc(OCc3nc4cc(F)ccc4cc3C(=O)N=S(C)(C)=O)cc2)n1.
What is the InChIKey of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide?
The InChIKey is IKYFZDXXUGHOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5O3S/c1-34-16-24(18-10-12-30-13-11-18)27(32-34)19-5-8-22(9-6-19)37-17-26-23(28(35)33-38(2,3)36)14-20-4-7-21(29)15-25(20)31-26/h4-16H,17H2,1-3H3.
What are the key properties of N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide?
N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[dimethyl(oxo)-λ6-sulfanylidene]-7-fluoro-2-[[4-(1-methyl-4-pyridin-4-ylpyrazol-3-yl)phenoxy]methyl]quinoline-3-carboxamide is sourced from PubChem (CID 167444623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).