1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone

C21H25FN4O — CID 126451796

IUPAC1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc([C@H]2CCCNC2)n1)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O/c22-19-5-3-16(4-6-19)17-7-11-25(12-8-17)21(27)15-26-13-9-20(24-26)18-2-1-10-23-14-18/h3-7,9,13,18,23H,1-2,8,10-12,14-15H2/t18-/m0/s1
InChIKeyASMSULXTFHKBOR-SFHVURJKSA-N
MW368.46 g/mol
LogP2.81
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone

1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone (PubChem CID 126451796) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
PubChem CID126451796
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc([C@H]2CCCNC2)n1)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN4O/c22-19-5-3-16(4-6-19)17-7-11-25(12-8-17)21(27)15-26-13-9-20(24-26)18-2-1-10-23-14-18/h3-7,9,13,18,23H,1-2,8,10-12,14-15H2/t18-/m0/s1
InChIKeyASMSULXTFHKBOR-SFHVURJKSA-N
XLogP2.81
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone (CID 126451796) is 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone is O=C(Cn1ccc([C@H]2CCCNC2)n1)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
The InChIKey is ASMSULXTFHKBOR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25FN4O/c22-19-5-3-16(4-6-19)17-7-11-25(12-8-17)21(27)15-26-13-9-20(24-26)18-2-1-10-23-14-18/h3-7,9,13,18,23H,1-2,8,10-12,14-15H2/t18-/m0/s1.
What are the key properties of 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone?
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone has a molecular weight of 368.46 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[3-[(3S)-piperidin-3-yl]pyrazol-1-yl]ethanone is sourced from PubChem (CID 126451796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).