(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C22H15F2N3O3 — CID 136884579

IUPAC(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2F)c2c1[C@@H](C(=O)c1cc3ccccc3o1)CC(=O)N2
InChIInChI=1S/C22H15F2N3O3/c1-11-20-14(21(29)18-8-12-4-2-3-5-17(12)30-18)10-19(28)25-22(20)27(26-11)16-7-6-13(23)9-15(16)24/h2-9,14H,10H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyVWTKJDQPOYRKNP-AWEZNQCLSA-N
MW407.38 g/mol
LogP4.51
Rot. Bonds3

About (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136884579) has the molecular formula C22H15F2N3O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136884579
Molecular FormulaC22H15F2N3O3
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(F)cc2F)c2c1[C@@H](C(=O)c1cc3ccccc3o1)CC(=O)N2
InChIInChI=1S/C22H15F2N3O3/c1-11-20-14(21(29)18-8-12-4-2-3-5-17(12)30-18)10-19(28)25-22(20)27(26-11)16-7-6-13(23)9-15(16)24/h2-9,14H,10H2,1H3,(H,25,28)/t14-/m0/s1
InChIKeyVWTKJDQPOYRKNP-AWEZNQCLSA-N
XLogP4.51
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884580
(4R)-4-(1-benzofuran-2-carbonyl)-3-methyl-1-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136860080
(4R)-4-benzoyl-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884558
(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,3-dimethylphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884626
(4R)-1-(2,4-difluorophenyl)-4-(4-hydroxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884596
(4R)-4-(1-benzofuran-2-carbonyl)-3-methyl-1-(3-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884713
(4R)-1-(2,4-difluorophenyl)-4-(2,6-dimethoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884578
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135986356
(4S)-1-(2,4-difluorophenyl)-3-methyl-4-(5-methylthiophene-2-carbonyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884604
(4R)-1-(2,4-difluorophenyl)-4-(2,5-dimethylbenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884569
(4S)-1-(2,4-difluorophenyl)-4-(3-methoxy-4-propoxybenzoyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136697460
(4S)-4-(3-chlorobenzoyl)-1-(4-fluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136884745

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136884579) is (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(F)cc2F)c2c1[C@@H](C(=O)c1cc3ccccc3o1)CC(=O)N2.
What is the InChIKey of (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VWTKJDQPOYRKNP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H15F2N3O3/c1-11-20-14(21(29)18-8-12-4-2-3-5-17(12)30-18)10-19(28)25-22(20)27(26-11)16-7-6-13(23)9-15(16)24/h2-9,14H,10H2,1H3,(H,25,28)/t14-/m0/s1.
What are the key properties of (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 407.38 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1-benzofuran-2-carbonyl)-1-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136884579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).