(3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one

C23H29FN2O2 — CID 159631120

IUPAC(3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc(F)c2C)CC1
InChIInChI=1S/C23H29FN2O2/c1-4-16(13-21(27)19-9-10-22(28-3)26-14-19)17-5-7-18(8-6-17)20-11-12-25-23(24)15(20)2/h9-12,14,16-18H,4-8,13H2,1-3H3/t16-,17?,18?/m0/s1
InChIKeyLBYJNSAJAIKVIE-AOCRQIFASA-N
MW384.50 g/mol
LogP5.51
Rot. Bonds7

About (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one

(3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one (PubChem CID 159631120) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one.

Molecular Properties

Compound Name(3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one
PubChem CID159631120
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name(3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one
SMILESCC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc(F)c2C)CC1
InChIInChI=1S/C23H29FN2O2/c1-4-16(13-21(27)19-9-10-22(28-3)26-14-19)17-5-7-18(8-6-17)20-11-12-25-23(24)15(20)2/h9-12,14,16-18H,4-8,13H2,1-3H3/t16-,17?,18?/m0/s1
InChIKeyLBYJNSAJAIKVIE-AOCRQIFASA-N
XLogP5.51
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-4-isocyano-1-(6-methoxy-3-pyridinyl)butan-1-one
CID 161008356
ethyl 3-ethoxy-2-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]propanoate
CID 142752041
bis((3R)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one);bis((3S)-1-(6-methoxy-3-pyridinyl)-4-(3-methyloxetan-3-yl)-3-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]butan-1-one)
CID 159996443
6-methoxy-N-[(1R)-1-[4-(4-methyl-2-pyridinyl)cyclohexyl]propyl]pyridine-3-carboxamide
CID 146482219
N-[(1S)-2-ethoxy-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide
CID 146482222
methyl 2-[4-(2-methoxy-3-methyl-4-pyridinyl)cyclohexyl]butanoate
CID 146470863
ethyl 2-[4-(3-fluoro-2-methoxy-4-pyridinyl)cyclohexyl]butanoate
CID 142471167
N-[1-[4-(3-fluoro-2-methoxy-4-pyridinyl)cyclohexyl]propyl]-2-methoxypyrimidine-5-carboxamide
CID 146470875
N-[(1R)-2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-6-methoxypyridine-3-carboxamide
CID 142471243
6-methoxy-N-[1-[4-(4-methylpyrimidin-2-yl)cyclohexyl]ethyl]pyridine-3-carboxamide
CID 142471204
(6-methoxy-3-pyridinyl)methanol;methyl 6-methoxypyridine-3-carboxylate
CID 158477481
N-cyclopropyl-N-(2-hydroxyethyl)-6-methoxypyridine-3-carboxamide
CID 43577386

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one?
The IUPAC name of (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one (CID 159631120) is (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one.
What is the SMILES notation for (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one?
The canonical SMILES for (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one is CC[C@@H](CC(=O)c1ccc(OC)nc1)C1CCC(c2ccnc(F)c2C)CC1.
What is the InChIKey of (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one?
The InChIKey is LBYJNSAJAIKVIE-AOCRQIFASA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-4-16(13-21(27)19-9-10-22(28-3)26-14-19)17-5-7-18(8-6-17)20-11-12-25-23(24)15(20)2/h9-12,14,16-18H,4-8,13H2,1-3H3/t16-,17?,18?/m0/s1.
What are the key properties of (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one?
(3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one has a molecular weight of 384.50 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(2-fluoro-3-methyl-4-pyridinyl)cyclohexyl]-1-(6-methoxy-3-pyridinyl)pentan-1-one is sourced from PubChem (CID 159631120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).