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

C27H23F2N3O3 — CID 135653163

IUPAC1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1cccc(F)c1
InChIInChI=1S/C27H23F2N3O3/c1-16-25-22(14-24(33)30-27(25)32(31-16)20-11-9-18(28)10-12-20)21-7-4-8-23(34-2)26(21)35-15-17-5-3-6-19(29)13-17/h3-13,22H,14-15H2,1-2H3,(H,30,33)
InChIKeyMHRKJIRDTDRRQR-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.52
Rot. Bonds6

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

1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135653163) has the molecular formula C27H23F2N3O3 and a molecular weight of 475.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135653163
Molecular FormulaC27H23F2N3O3
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCOc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1cccc(F)c1
InChIInChI=1S/C27H23F2N3O3/c1-16-25-22(14-24(33)30-27(25)32(31-16)20-11-9-18(28)10-12-20)21-7-4-8-23(34-2)26(21)35-15-17-5-3-6-19(29)13-17/h3-13,22H,14-15H2,1-2H3,(H,30,33)
InChIKeyMHRKJIRDTDRRQR-UHFFFAOYSA-N
XLogP5.52
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 135653163) is 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is COc1cccc(C2CC(=O)Nc3c2c(C)nn3-c2ccc(F)cc2)c1OCc1cccc(F)c1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is MHRKJIRDTDRRQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O3/c1-16-25-22(14-24(33)30-27(25)32(31-16)20-11-9-18(28)10-12-20)21-7-4-8-23(34-2)26(21)35-15-17-5-3-6-19(29)13-17/h3-13,22H,14-15H2,1-2H3,(H,30,33).
What are the key properties of 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 475.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135653163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).