N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

C33H37FN4O6S — CID 157143976

IUPACN-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)ccc1-c1nc(C)no1
InChIInChI=1S/C33H37FN4O6S/c1-19-35-30(44-37-19)23-13-10-21(16-26(23)42-7)25(39)14-15-33(6,40)27-17-24-29(28(36-27)20-8-11-22(34)12-9-20)43-18-32(24,5)38-45(41)31(2,3)4/h8-13,16-17,38,40H,14-15,18H2,1-7H3/t32-,33-,45?/m1/s1
InChIKeyFBANSDBKDKPFDJ-JYVHRGTASA-N
MW636.75 g/mol
LogP5.78
Rot. Bonds10

About N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide

N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (PubChem CID 157143976) has the molecular formula C33H37FN4O6S and a molecular weight of 636.75 g/mol. Its IUPAC name is N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
PubChem CID157143976
Molecular FormulaC33H37FN4O6S
Molecular Weight636.75 g/mol
Exact Mass636.24
IUPAC NameN-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide
SMILESCOc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)ccc1-c1nc(C)no1
InChIInChI=1S/C33H37FN4O6S/c1-19-35-30(44-37-19)23-13-10-21(16-26(23)42-7)25(39)14-15-33(6,40)27-17-24-29(28(36-27)20-8-11-22(34)12-9-20)43-18-32(24,5)38-45(41)31(2,3)4/h8-13,16-17,38,40H,14-15,18H2,1-7H3/t32-,33-,45?/m1/s1
InChIKeyFBANSDBKDKPFDJ-JYVHRGTASA-N
XLogP5.78
TPSA136.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide (CID 157143976) is N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is COc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)NS(=O)C(C)(C)C)ccc1-c1nc(C)no1.
What is the InChIKey of N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is FBANSDBKDKPFDJ-JYVHRGTASA-N. The full InChI is InChI=1S/C33H37FN4O6S/c1-19-35-30(44-37-19)23-13-10-21(16-26(23)42-7)25(39)14-15-33(6,40)27-17-24-29(28(36-27)20-8-11-22(34)12-9-20)43-18-32(24,5)38-45(41)31(2,3)4/h8-13,16-17,38,40H,14-15,18H2,1-7H3/t32-,33-,45?/m1/s1.
What are the key properties of N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide?
N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 636.75 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-7-(4-fluorophenyl)-5-[(2R)-2-hydroxy-5-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5-oxopentan-2-yl]-3-methyl-2H-furo[2,3-c]pyridin-3-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157143976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).