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

C35H38F4N4O6S — CID 122503439

IUPACN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccc(C(C)(C)O)nc12
InChIInChI=1S/C35H38F4N4O6S/c1-31(2,3)50(47)43-33(6)18-49-29-23(33)16-26(42-28(29)19-8-11-22(36)12-9-19)34(46,35(37,38)39)17-40-30(44)21-14-20-10-13-25(32(4,5)45)41-27(20)24(15-21)48-7/h8-16,43,45-46H,17-18H2,1-7H3,(H,40,44)/t33-,34-,50?/m1/s1
InChIKeyGBYVMGMMDZHTCI-GXJSETJXSA-N
MW718.77 g/mol
LogP5.51
Rot. Bonds9

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

N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide (PubChem CID 122503439) has the molecular formula C35H38F4N4O6S and a molecular weight of 718.77 g/mol. Its IUPAC name is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide
PubChem CID122503439
Molecular FormulaC35H38F4N4O6S
Molecular Weight718.77 g/mol
Exact Mass718.24
IUPAC NameN-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide
SMILESCOc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccc(C(C)(C)O)nc12
InChIInChI=1S/C35H38F4N4O6S/c1-31(2,3)50(47)43-33(6)18-49-29-23(33)16-26(42-28(29)19-8-11-22(36)12-9-19)34(46,35(37,38)39)17-40-30(44)21-14-20-10-13-25(32(4,5)45)41-27(20)24(15-21)48-7/h8-16,43,45-46H,17-18H2,1-7H3,(H,40,44)/t33-,34-,50?/m1/s1
InChIKeyGBYVMGMMDZHTCI-GXJSETJXSA-N
XLogP5.51
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide?
The IUPAC name of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide (CID 122503439) is N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide.
What is the SMILES notation for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide?
The canonical SMILES for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide is COc1cc(C(=O)NC[C@@](O)(c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)C(F)(F)F)cc2ccc(C(C)(C)O)nc12.
What is the InChIKey of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide?
The InChIKey is GBYVMGMMDZHTCI-GXJSETJXSA-N. The full InChI is InChI=1S/C35H38F4N4O6S/c1-31(2,3)50(47)43-33(6)18-49-29-23(33)16-26(42-28(29)19-8-11-22(36)12-9-19)34(46,35(37,38)39)17-40-30(44)21-14-20-10-13-25(32(4,5)45)41-27(20)24(15-21)48-7/h8-16,43,45-46H,17-18H2,1-7H3,(H,40,44)/t33-,34-,50?/m1/s1.
What are the key properties of N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide?
N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide has a molecular weight of 718.77 g/mol, XLogP of 5.51, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(3S)-3-(tert-butylsulfinylamino)-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-3,3,3-trifluoro-2-hydroxypropyl]-2-(2-hydroxypropan-2-yl)-8-methoxyquinoline-6-carboxamide is sourced from PubChem (CID 122503439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).