5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one

C26H20ClF3N4O2 — CID 168934924

IUPAC5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
SMILESC[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2ccc(=O)[nH]c2)c1Cl
InChIInChI=1S/C26H20ClF3N4O2/c1-13-24-19(25(33(2)32-24)15-7-16(28)9-17(29)8-15)5-6-34(13)26(36)21-11-18(30)10-20(23(21)27)14-3-4-22(35)31-12-14/h3-4,7-13H,5-6H2,1-2H3,(H,31,35)/t13-/m0/s1
InChIKeyBVYLJBZGLXBQBT-ZDUSSCGKSA-N
MW512.92 g/mol
LogP5.27
Rot. Bonds3

About 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one

5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one (PubChem CID 168934924) has the molecular formula C26H20ClF3N4O2 and a molecular weight of 512.92 g/mol. Its IUPAC name is 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
PubChem CID168934924
Molecular FormulaC26H20ClF3N4O2
Molecular Weight512.92 g/mol
Exact Mass512.12
IUPAC Name5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one
SMILESC[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2ccc(=O)[nH]c2)c1Cl
InChIInChI=1S/C26H20ClF3N4O2/c1-13-24-19(25(33(2)32-24)15-7-16(28)9-17(29)8-15)5-6-34(13)26(36)21-11-18(30)10-20(23(21)27)14-3-4-22(35)31-12-14/h3-4,7-13H,5-6H2,1-2H3,(H,31,35)/t13-/m0/s1
InChIKeyBVYLJBZGLXBQBT-ZDUSSCGKSA-N
XLogP5.27
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.92
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one (CID 168934924) is 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one is C[C@H]1c2nn(C)c(-c3cc(F)cc(F)c3)c2CCN1C(=O)c1cc(F)cc(-c2ccc(=O)[nH]c2)c1Cl.
What is the InChIKey of 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?
The InChIKey is BVYLJBZGLXBQBT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H20ClF3N4O2/c1-13-24-19(25(33(2)32-24)15-7-16(28)9-17(29)8-15)5-6-34(13)26(36)21-11-18(30)10-20(23(21)27)14-3-4-22(35)31-12-14/h3-4,7-13H,5-6H2,1-2H3,(H,31,35)/t13-/m0/s1.
What are the key properties of 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one?
5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one has a molecular weight of 512.92 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-[(7S)-3-(3,5-difluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carbonyl]-5-fluorophenyl]-1H-pyridin-2-one is sourced from PubChem (CID 168934924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).