N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide

C35H38FN3O6S — CID 159075076

IUPACN-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@@]1(C)COc2c1cc([C@@](C)(O)CCC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)cc1
InChIInChI=1S/C35H38FN3O6S/c1-33(2,3)46(42,43)39-34(4)20-44-32-26(34)19-29(38-31(32)21-8-10-24(36)11-9-21)35(5,41)15-14-27(40)23-17-22-7-6-16-37-30(22)28(18-23)45-25-12-13-25/h6-11,16-19,25,39,41H,12-15,20H2,1-5H3/t34-,35-/m0/s1
InChIKeyKADKTZVNKCYETM-PXLJZGITSA-N
MW647.77 g/mol
LogP6.17
Rot. Bonds10

About N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide

N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide (PubChem CID 159075076) has the molecular formula C35H38FN3O6S and a molecular weight of 647.77 g/mol. Its IUPAC name is N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide
PubChem CID159075076
Molecular FormulaC35H38FN3O6S
Molecular Weight647.77 g/mol
Exact Mass647.25
IUPAC NameN-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@@]1(C)COc2c1cc([C@@](C)(O)CCC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)cc1
InChIInChI=1S/C35H38FN3O6S/c1-33(2,3)46(42,43)39-34(4)20-44-32-26(34)19-29(38-31(32)21-8-10-24(36)11-9-21)35(5,41)15-14-27(40)23-17-22-7-6-16-37-30(22)28(18-23)45-25-12-13-25/h6-11,16-19,25,39,41H,12-15,20H2,1-5H3/t34-,35-/m0/s1
InChIKeyKADKTZVNKCYETM-PXLJZGITSA-N
XLogP6.17
TPSA127.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.77
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide (CID 159075076) is N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N[C@@]1(C)COc2c1cc([C@@](C)(O)CCC(=O)c1cc(OC3CC3)c3ncccc3c1)nc2-c1ccc(F)cc1.
What is the InChIKey of N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide?
The InChIKey is KADKTZVNKCYETM-PXLJZGITSA-N. The full InChI is InChI=1S/C35H38FN3O6S/c1-33(2,3)46(42,43)39-34(4)20-44-32-26(34)19-29(38-31(32)21-8-10-24(36)11-9-21)35(5,41)15-14-27(40)23-17-22-7-6-16-37-30(22)28(18-23)45-25-12-13-25/h6-11,16-19,25,39,41H,12-15,20H2,1-5H3/t34-,35-/m0/s1.
What are the key properties of N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide?
N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide has a molecular weight of 647.77 g/mol, XLogP of 6.17, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-5-[(2S)-5-(8-cyclopropyloxyquinolin-6-yl)-2-hydroxy-5-oxopentan-2-yl]-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 159075076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).