N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

C39H36F4N4O5S — CID 122502921

IUPACN-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(/C=C/c2ccccc2)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C39H36F4N4O5S/c1-36(2,3)53(50)47-37(17-16-24-9-6-5-7-10-24)23-52-34-29(37)21-31(46-33(34)25-12-14-28(40)15-13-25)38(49,39(41,42)43)22-45-35(48)27-19-26-11-8-18-44-32(26)30(20-27)51-4/h5-21,47,49H,22-23H2,1-4H3,(H,45,48)/b17-16+
InChIKeyVVOYZBBVSDKNQQ-WUKNDPDISA-N
MW748.80 g/mol
LogP6.98
Rot. Bonds10

About N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide

N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (PubChem CID 122502921) has the molecular formula C39H36F4N4O5S and a molecular weight of 748.80 g/mol. Its IUPAC name is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
PubChem CID122502921
Molecular FormulaC39H36F4N4O5S
Molecular Weight748.80 g/mol
Exact Mass748.23
IUPAC NameN-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(/C=C/c2ccccc2)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12
InChIInChI=1S/C39H36F4N4O5S/c1-36(2,3)53(50)47-37(17-16-24-9-6-5-7-10-24)23-52-34-29(37)21-31(46-33(34)25-12-14-28(40)15-13-25)38(49,39(41,42)43)22-45-35(48)27-19-26-11-8-18-44-32(26)30(20-27)51-4/h5-21,47,49H,22-23H2,1-4H3,(H,45,48)/b17-16+
InChIKeyVVOYZBBVSDKNQQ-WUKNDPDISA-N
XLogP6.98
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-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-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide (CID 122502921) is N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(/C=C/c2ccccc2)NS(=O)C(C)(C)C)C(F)(F)F)cc2cccnc12.
What is the InChIKey of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
The InChIKey is VVOYZBBVSDKNQQ-WUKNDPDISA-N. The full InChI is InChI=1S/C39H36F4N4O5S/c1-36(2,3)53(50)47-37(17-16-24-9-6-5-7-10-24)23-52-34-29(37)21-31(46-33(34)25-12-14-28(40)15-13-25)38(49,39(41,42)43)22-45-35(48)27-19-26-11-8-18-44-32(26)30(20-27)51-4/h5-21,47,49H,22-23H2,1-4H3,(H,45,48)/b17-16+.
What are the key properties of N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide?
N-[2-[3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide has a molecular weight of 748.80 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 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-[(E)-2-phenylethenyl]-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 122502921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).