4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide

C37H34FN7O7S2 — CID 162070729

IUPAC4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide
SMILESCCc1cc(S(C)(=O)=O)cc2c(Nc3cccnc3)c(C(N)=O)cnc12.CS(=O)(=O)c1cc(F)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIInChI=1S/C19H16FN3O4S.C18H18N4O3S/c1-28(25,26)10-7-12-17(13(19(21)24)9-22-18(12)14(20)8-10)23-15-3-2-4-16-11(15)5-6-27-16;1-3-11-7-13(26(2,24)25)8-14-16(11)21-10-15(18(19)23)17(14)22-12-5-4-6-20-9-12/h2-4,7-9H,5-6H2,1H3,(H2,21,24)(H,22,23);4-10H,3H2,1-2H3,(H2,19,23)(H,21,22)
InChIKeyZBATUODAHNFLKG-UHFFFAOYSA-N
MW771.85 g/mol
LogP4.99
Rot. Bonds9

About 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide

4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide (PubChem CID 162070729) has the molecular formula C37H34FN7O7S2 and a molecular weight of 771.85 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide
PubChem CID162070729
Molecular FormulaC37H34FN7O7S2
Molecular Weight771.85 g/mol
Exact Mass771.19
IUPAC Name4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide
SMILESCCc1cc(S(C)(=O)=O)cc2c(Nc3cccnc3)c(C(N)=O)cnc12.CS(=O)(=O)c1cc(F)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1
InChIInChI=1S/C19H16FN3O4S.C18H18N4O3S/c1-28(25,26)10-7-12-17(13(19(21)24)9-22-18(12)14(20)8-10)23-15-3-2-4-16-11(15)5-6-27-16;1-3-11-7-13(26(2,24)25)8-14-16(11)21-10-15(18(19)23)17(14)22-12-5-4-6-20-9-12/h2-4,7-9H,5-6H2,1H3,(H2,21,24)(H,22,23);4-10H,3H2,1-2H3,(H2,19,23)(H,21,22)
InChIKeyZBATUODAHNFLKG-UHFFFAOYSA-N
XLogP4.99
TPSA226.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.85
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide (CID 162070729) is 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide is CCc1cc(S(C)(=O)=O)cc2c(Nc3cccnc3)c(C(N)=O)cnc12.CS(=O)(=O)c1cc(F)c2ncc(C(N)=O)c(Nc3cccc4c3CCO4)c2c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide?
The InChIKey is ZBATUODAHNFLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O4S.C18H18N4O3S/c1-28(25,26)10-7-12-17(13(19(21)24)9-22-18(12)14(20)8-10)23-15-3-2-4-16-11(15)5-6-27-16;1-3-11-7-13(26(2,24)25)8-14-16(11)21-10-15(18(19)23)17(14)22-12-5-4-6-20-9-12/h2-4,7-9H,5-6H2,1H3,(H2,21,24)(H,22,23);4-10H,3H2,1-2H3,(H2,19,23)(H,21,22).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide?
4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide has a molecular weight of 771.85 g/mol, XLogP of 4.99, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-4-ylamino)-8-fluoro-6-methylsulfonylquinoline-3-carboxamide;8-ethyl-6-methylsulfonyl-4-(pyridin-3-ylamino)quinoline-3-carboxamide is sourced from PubChem (CID 162070729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).