2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol

C22H20FN5O — CID 95226417

IUPAC2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
SMILESOc1ccccc1[C@H]1c2nc[nH]c2CCN1Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O/c23-16-7-5-14(6-8-16)20-15(11-26-27-20)12-28-10-9-18-21(25-13-24-18)22(28)17-3-1-2-4-19(17)29/h1-8,11,13,22,29H,9-10,12H2,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKeyQMELLOGBBQXORY-QFIPXVFZSA-N
MW389.43 g/mol
LogP3.79
Rot. Bonds4

About 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol

2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol (PubChem CID 95226417) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
PubChem CID95226417
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol
SMILESOc1ccccc1[C@H]1c2nc[nH]c2CCN1Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C22H20FN5O/c23-16-7-5-14(6-8-16)20-15(11-26-27-20)12-28-10-9-18-21(25-13-24-18)22(28)17-3-1-2-4-19(17)29/h1-8,11,13,22,29H,9-10,12H2,(H,24,25)(H,26,27)/t22-/m0/s1
InChIKeyQMELLOGBBQXORY-QFIPXVFZSA-N
XLogP3.79
TPSA80.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
The IUPAC name of 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol (CID 95226417) is 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol.
What is the SMILES notation for 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
The canonical SMILES for 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol is Oc1ccccc1[C@H]1c2nc[nH]c2CCN1Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
The InChIKey is QMELLOGBBQXORY-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FN5O/c23-16-7-5-14(6-8-16)20-15(11-26-27-20)12-28-10-9-18-21(25-13-24-18)22(28)17-3-1-2-4-19(17)29/h1-8,11,13,22,29H,9-10,12H2,(H,24,25)(H,26,27)/t22-/m0/s1.
What are the key properties of 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol?
2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol has a molecular weight of 389.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-4-yl]phenol is sourced from PubChem (CID 95226417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).