1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C27H22FN5O2 — CID 135656008

IUPAC1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2c1C(c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2
InChIInChI=1S/C27H22FN5O2/c1-16-25-21(18-8-12-20(13-9-18)35-15-17-6-10-19(28)11-7-17)14-24(34)31-26(25)33(32-16)27-29-22-4-2-3-5-23(22)30-27/h2-13,21H,14-15H2,1H3,(H,29,30)(H,31,34)
InChIKeyOYHXWHPWXIEBOL-UHFFFAOYSA-N
MW467.50 g/mol
LogP5.25
Rot. Bonds5

About 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135656008) has the molecular formula C27H22FN5O2 and a molecular weight of 467.50 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135656008
Molecular FormulaC27H22FN5O2
Molecular Weight467.50 g/mol
Exact Mass467.18
IUPAC Name1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2nc3ccccc3[nH]2)c2c1C(c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2
InChIInChI=1S/C27H22FN5O2/c1-16-25-21(18-8-12-20(13-9-18)35-15-17-6-10-19(28)11-7-17)14-24(34)31-26(25)33(32-16)27-29-22-4-2-3-5-23(22)30-27/h2-13,21H,14-15H2,1H3,(H,29,30)(H,31,34)
InChIKeyOYHXWHPWXIEBOL-UHFFFAOYSA-N
XLogP5.25
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135656008) is 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2nc3ccccc3[nH]2)c2c1C(c1ccc(OCc3ccc(F)cc3)cc1)CC(=O)N2.
What is the InChIKey of 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is OYHXWHPWXIEBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN5O2/c1-16-25-21(18-8-12-20(13-9-18)35-15-17-6-10-19(28)11-7-17)14-24(34)31-26(25)33(32-16)27-29-22-4-2-3-5-23(22)30-27/h2-13,21H,14-15H2,1H3,(H,29,30)(H,31,34).
What are the key properties of 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 467.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-yl)-4-[4-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135656008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).