1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile

C21H25FN6 — CID 171629548

IUPAC1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2ccc(N3CCN(c4ccc(N)cc4F)CC3)cn2)CC1
InChIInChI=1S/C21H25FN6/c22-19-13-17(24)1-3-20(19)27-11-9-26(10-12-27)18-2-4-21(25-15-18)28-7-5-16(14-23)6-8-28/h1-4,13,15-16H,5-12,24H2
InChIKeyURWYRXHXJQUPEY-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.87
Rot. Bonds3

About 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile

1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile (PubChem CID 171629548) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile
PubChem CID171629548
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile
SMILESN#CC1CCN(c2ccc(N3CCN(c4ccc(N)cc4F)CC3)cn2)CC1
InChIInChI=1S/C21H25FN6/c22-19-13-17(24)1-3-20(19)27-11-9-26(10-12-27)18-2-4-21(25-15-18)28-7-5-16(14-23)6-8-28/h1-4,13,15-16H,5-12,24H2
InChIKeyURWYRXHXJQUPEY-UHFFFAOYSA-N
XLogP2.87
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile (CID 171629548) is 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile is N#CC1CCN(c2ccc(N3CCN(c4ccc(N)cc4F)CC3)cn2)CC1.
What is the InChIKey of 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile?
The InChIKey is URWYRXHXJQUPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6/c22-19-13-17(24)1-3-20(19)27-11-9-26(10-12-27)18-2-4-21(25-15-18)28-7-5-16(14-23)6-8-28/h1-4,13,15-16H,5-12,24H2.
What are the key properties of 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile?
1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile has a molecular weight of 380.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(4-amino-2-fluorophenyl)piperazin-1-yl]-2-pyridinyl]piperidine-4-carbonitrile is sourced from PubChem (CID 171629548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).