4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one

C32H37FN4O3 — CID 46931649

IUPAC4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cc[nH]c(=O)c4)cc3)C2)cc2c(F)cccc21
InChIInChI=1S/C32H37FN4O3/c1-40-16-4-15-37-29-7-2-6-28(33)27(29)20-30(37)25-5-3-14-36(21-25)32(39)19-26(34)17-22-8-10-23(11-9-22)24-12-13-35-31(38)18-24/h2,6-13,18,20,25-26H,3-5,14-17,19,21,34H2,1H3,(H,35,38)/t25?,26-/m1/s1
InChIKeyIHHGUAKPMMHGML-FXDYGKIASA-N
MW544.67 g/mol
LogP4.84
Rot. Bonds10

About 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one

4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one (PubChem CID 46931649) has the molecular formula C32H37FN4O3 and a molecular weight of 544.67 g/mol. Its IUPAC name is 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
PubChem CID46931649
Molecular FormulaC32H37FN4O3
Molecular Weight544.67 g/mol
Exact Mass544.28
IUPAC Name4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cc[nH]c(=O)c4)cc3)C2)cc2c(F)cccc21
InChIInChI=1S/C32H37FN4O3/c1-40-16-4-15-37-29-7-2-6-28(33)27(29)20-30(37)25-5-3-14-36(21-25)32(39)19-26(34)17-22-8-10-23(11-9-22)24-12-13-35-31(38)18-24/h2,6-13,18,20,25-26H,3-5,14-17,19,21,34H2,1H3,(H,35,38)/t25?,26-/m1/s1
InChIKeyIHHGUAKPMMHGML-FXDYGKIASA-N
XLogP4.84
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.67
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The IUPAC name of 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one (CID 46931649) is 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4cc[nH]c(=O)c4)cc3)C2)cc2c(F)cccc21.
What is the InChIKey of 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The InChIKey is IHHGUAKPMMHGML-FXDYGKIASA-N. The full InChI is InChI=1S/C32H37FN4O3/c1-40-16-4-15-37-29-7-2-6-28(33)27(29)20-30(37)25-5-3-14-36(21-25)32(39)19-26(34)17-22-8-10-23(11-9-22)24-12-13-35-31(38)18-24/h2,6-13,18,20,25-26H,3-5,14-17,19,21,34H2,1H3,(H,35,38)/t25?,26-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one has a molecular weight of 544.67 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 46931649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).