(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one

C22H25FN2O3 — CID 161412005

IUPAC(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
SMILESCCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(F)cc3)nc([C@@H](C)O)c21
InChIInChI=1S/C22H25FN2O3/c1-4-28-22-20-16(12-24-22)10-18(25-21(20)14(3)26)11-19(27)9-13(2)15-5-7-17(23)8-6-15/h5-8,10,13-14,26H,4,9,11-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyVVOZALZLVVPQKW-UONOGXRCSA-N
MW384.45 g/mol
LogP3.88
Rot. Bonds7

About (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one

(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one (PubChem CID 161412005) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
PubChem CID161412005
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one
SMILESCCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(F)cc3)nc([C@@H](C)O)c21
InChIInChI=1S/C22H25FN2O3/c1-4-28-22-20-16(12-24-22)10-18(25-21(20)14(3)26)11-19(27)9-13(2)15-5-7-17(23)8-6-15/h5-8,10,13-14,26H,4,9,11-12H2,1-3H3/t13-,14+/m0/s1
InChIKeyVVOZALZLVVPQKW-UONOGXRCSA-N
XLogP3.88
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-1-[3-ethoxy-4-(hydroxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 160768328
4-(3,4-difluorophenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 160987942
(4S)-4-(4-fluorophenyl)-1-[3-(2H-pyrimidin-5-ylidene)-1,2-dihydropyrrolo[3,4-c]pyridin-6-yl]pentan-2-one
CID 147623648
(4S)-4-(4-chloro-3-methylphenyl)-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)pentan-2-one
CID 159097824
(4R,5S)-5-hydroxy-1-(3-methoxy-1H-pyrrolo[3,4-c]pyridin-6-yl)-6-methyl-4-phenylheptan-2-one
CID 160650270
(4S)-5-methoxy-1-[3-methoxy-4-(methoxymethyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 153194572
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[3-(2-methoxyethoxy)-1H-pyrrolo[3,4-c]pyridin-6-yl]acetamide
CID 148644692
methyl N-[[1-(4-fluorophenyl)-5-[(4S)-2-oxo-4-phenylpentyl]pyrazolo[3,4-c]pyridin-7-yl]methyl]carbamate
CID 161404464
(4S)-1-[1-(4-fluorophenyl)-7-(hydroxymethyl)pyrazolo[3,4-c]pyridin-5-yl]-4-phenylpentan-2-one
CID 160932939
(1S)-1-(4-fluorophenyl)-1-hydroxypentan-3-one
CID 174650896
1-butan-2-yl-4-fluorobenzene
CID 11829648
3-ethoxy-N-[2-(4-fluorophenyl)propyl]-1H-pyrazole-5-carboxamide
CID 110279600

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one?
The IUPAC name of (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one (CID 161412005) is (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one.
What is the SMILES notation for (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one?
The canonical SMILES for (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one is CCOC1=NCc2cc(CC(=O)C[C@H](C)c3ccc(F)cc3)nc([C@@H](C)O)c21.
What is the InChIKey of (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one?
The InChIKey is VVOZALZLVVPQKW-UONOGXRCSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-4-28-22-20-16(12-24-22)10-18(25-21(20)14(3)26)11-19(27)9-13(2)15-5-7-17(23)8-6-15/h5-8,10,13-14,26H,4,9,11-12H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one?
(4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one has a molecular weight of 384.45 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[3-ethoxy-4-[(1R)-1-hydroxyethyl]-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-(4-fluorophenyl)pentan-2-one is sourced from PubChem (CID 161412005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).