N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide

C32H34F4N4O6S — CID 122502952

IUPACN-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1NC(=O)CC2
InChIInChI=1S/C32H34F4N4O6S/c1-29(2,3)47(44)40-30(4)16-46-27-21(30)14-23(38-26(27)17-6-9-20(33)10-7-17)31(43,32(34,35)36)15-37-28(42)19-12-18-8-11-24(41)39-25(18)22(13-19)45-5/h6-7,9-10,12-14,40,43H,8,11,15-16H2,1-5H3,(H,37,42)(H,39,41)
InChIKeyOBMLBGHUXPHPKN-UHFFFAOYSA-N
MW678.71 g/mol
LogP4.62
Rot. Bonds8

About N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide (PubChem CID 122502952) has the molecular formula C32H34F4N4O6S and a molecular weight of 678.71 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
PubChem CID122502952
Molecular FormulaC32H34F4N4O6S
Molecular Weight678.71 g/mol
Exact Mass678.21
IUPAC NameN-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1NC(=O)CC2
InChIInChI=1S/C32H34F4N4O6S/c1-29(2,3)47(44)40-30(4)16-46-27-21(30)14-23(38-26(27)17-6-9-20(33)10-7-17)31(43,32(34,35)36)15-37-28(42)19-12-18-8-11-24(41)39-25(18)22(13-19)45-5/h6-7,9-10,12-14,40,43H,8,11,15-16H2,1-5H3,(H,37,42)(H,39,41)
InChIKeyOBMLBGHUXPHPKN-UHFFFAOYSA-N
XLogP4.62
TPSA138.88 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.71
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide (CID 122502952) is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide.
What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2c1NC(=O)CC2.
What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
The InChIKey is OBMLBGHUXPHPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N4O6S/c1-29(2,3)47(44)40-30(4)16-46-27-21(30)14-23(38-26(27)17-6-9-20(33)10-7-17)31(43,32(34,35)36)15-37-28(42)19-12-18-8-11-24(41)39-25(18)22(13-19)45-5/h6-7,9-10,12-14,40,43H,8,11,15-16H2,1-5H3,(H,37,42)(H,39,41).
What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide?
N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide has a molecular weight of 678.71 g/mol, XLogP of 4.62, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide is sourced from PubChem (CID 122502952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).