1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine

C23H33FN6 — CID 71294135

IUPAC1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESFc1cccc(N2CCN(CCCCc3cn(CC4C[C@H]5CC[C@@H]4C5)nn3)CC2)n1
InChIInChI=1S/C23H33FN6/c24-22-5-3-6-23(25-22)29-12-10-28(11-13-29)9-2-1-4-21-17-30(27-26-21)16-20-15-18-7-8-19(20)14-18/h3,5-6,17-20H,1-2,4,7-16H2/t18-,19+,20?/m0/s1
InChIKeyHLBRFDRDRZXXET-ABZYKWASSA-N
MW412.56 g/mol
LogP3.39
Rot. Bonds8

About 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine

1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine (PubChem CID 71294135) has the molecular formula C23H33FN6 and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
PubChem CID71294135
Molecular FormulaC23H33FN6
Molecular Weight412.56 g/mol
Exact Mass412.28
IUPAC Name1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESFc1cccc(N2CCN(CCCCc3cn(CC4C[C@H]5CC[C@@H]4C5)nn3)CC2)n1
InChIInChI=1S/C23H33FN6/c24-22-5-3-6-23(25-22)29-12-10-28(11-13-29)9-2-1-4-21-17-30(27-26-21)16-20-15-18-7-8-19(20)14-18/h3,5-6,17-20H,1-2,4,7-16H2/t18-,19+,20?/m0/s1
InChIKeyHLBRFDRDRZXXET-ABZYKWASSA-N
XLogP3.39
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The IUPAC name of 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine (CID 71294135) is 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine is Fc1cccc(N2CCN(CCCCc3cn(CC4C[C@H]5CC[C@@H]4C5)nn3)CC2)n1.
What is the InChIKey of 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The InChIKey is HLBRFDRDRZXXET-ABZYKWASSA-N. The full InChI is InChI=1S/C23H33FN6/c24-22-5-3-6-23(25-22)29-12-10-28(11-13-29)9-2-1-4-21-17-30(27-26-21)16-20-15-18-7-8-19(20)14-18/h3,5-6,17-20H,1-2,4,7-16H2/t18-,19+,20?/m0/s1.
What are the key properties of 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine has a molecular weight of 412.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-[[(1R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine is sourced from PubChem (CID 71294135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).