(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one

C29H29FN4O5 — CID 157143975

IUPAC(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one
SMILESCOc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)ccc1-c1nc(C)no1
InChIInChI=1S/C29H29FN4O5/c1-16-32-27(39-34-16)20-10-7-18(13-23(20)37-4)22(35)11-12-29(3,36)24-14-21-26(38-15-28(21,2)31)25(33-24)17-5-8-19(30)9-6-17/h5-10,13-14,36H,11-12,15,31H2,1-4H3/t28-,29-/m1/s1
InChIKeyQYMSSPDZCMZEEQ-FQLXRVMXSA-N
MW532.57 g/mol
LogP4.69
Rot. Bonds8

About (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one

(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one (PubChem CID 157143975) has the molecular formula C29H29FN4O5 and a molecular weight of 532.57 g/mol. Its IUPAC name is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one.

Molecular Properties

Compound Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one
PubChem CID157143975
Molecular FormulaC29H29FN4O5
Molecular Weight532.57 g/mol
Exact Mass532.21
IUPAC Name(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one
SMILESCOc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)ccc1-c1nc(C)no1
InChIInChI=1S/C29H29FN4O5/c1-16-32-27(39-34-16)20-10-7-18(13-23(20)37-4)22(35)11-12-29(3,36)24-14-21-26(38-15-28(21,2)31)25(33-24)17-5-8-19(30)9-6-17/h5-10,13-14,36H,11-12,15,31H2,1-4H3/t28-,29-/m1/s1
InChIKeyQYMSSPDZCMZEEQ-FQLXRVMXSA-N
XLogP4.69
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one?
The IUPAC name of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one (CID 157143975) is (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one.
What is the SMILES notation for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one?
The canonical SMILES for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one is COc1cc(C(=O)CC[C@@](C)(O)c2cc3c(c(-c4ccc(F)cc4)n2)OC[C@@]3(C)N)ccc1-c1nc(C)no1.
What is the InChIKey of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one?
The InChIKey is QYMSSPDZCMZEEQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H29FN4O5/c1-16-32-27(39-34-16)20-10-7-18(13-23(20)37-4)22(35)11-12-29(3,36)24-14-21-26(38-15-28(21,2)31)25(33-24)17-5-8-19(30)9-6-17/h5-10,13-14,36H,11-12,15,31H2,1-4H3/t28-,29-/m1/s1.
What are the key properties of (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one?
(4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one has a molecular weight of 532.57 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(3S)-3-amino-7-(4-fluorophenyl)-3-methyl-2H-furo[2,3-c]pyridin-5-yl]-4-hydroxy-1-[3-methoxy-4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]pentan-1-one is sourced from PubChem (CID 157143975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).