1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone

C23H26FN5O — CID 141198879

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone
SMILESNCC1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN5O/c24-20-3-1-17(2-4-20)13-21-14-22(19-5-9-26-10-6-19)27-29(21)16-23(30)28-11-7-18(15-25)8-12-28/h1-6,9-10,14,18H,7-8,11-13,15-16,25H2
InChIKeyGTJTYLUGRHRKSQ-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.87
Rot. Bonds6

About 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone

1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone (PubChem CID 141198879) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone
PubChem CID141198879
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone
SMILESNCC1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H26FN5O/c24-20-3-1-17(2-4-20)13-21-14-22(19-5-9-26-10-6-19)27-29(21)16-23(30)28-11-7-18(15-25)8-12-28/h1-6,9-10,14,18H,7-8,11-13,15-16,25H2
InChIKeyGTJTYLUGRHRKSQ-UHFFFAOYSA-N
XLogP2.87
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone (CID 141198879) is 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone is NCC1CCN(C(=O)Cn2nc(-c3ccncc3)cc2Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone?
The InChIKey is GTJTYLUGRHRKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c24-20-3-1-17(2-4-20)13-21-14-22(19-5-9-26-10-6-19)27-29(21)16-23(30)28-11-7-18(15-25)8-12-28/h1-6,9-10,14,18H,7-8,11-13,15-16,25H2.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone?
1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone has a molecular weight of 407.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-2-[5-[(4-fluorophenyl)methyl]-3-pyridin-4-ylpyrazol-1-yl]ethanone is sourced from PubChem (CID 141198879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).