[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone

C22H20ClN5O — CID 146457838

IUPAC[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cccc(Cl)c3)c2CCN1C(=O)c1ccc2cc[nH]c2n1
InChIInChI=1S/C22H20ClN5O/c1-13-19-17(20(27(2)26-19)15-4-3-5-16(23)12-15)9-11-28(13)22(29)18-7-6-14-8-10-24-21(14)25-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyAODYEWSJJFOOKL-ZDUSSCGKSA-N
MW405.89 g/mol
LogP4.38
Rot. Bonds2

About [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone

[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone (PubChem CID 146457838) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone.

Molecular Properties

Compound Name[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
PubChem CID146457838
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
SMILESC[C@H]1c2nn(C)c(-c3cccc(Cl)c3)c2CCN1C(=O)c1ccc2cc[nH]c2n1
InChIInChI=1S/C22H20ClN5O/c1-13-19-17(20(27(2)26-19)15-4-3-5-16(23)12-15)9-11-28(13)22(29)18-7-6-14-8-10-24-21(14)25-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyAODYEWSJJFOOKL-ZDUSSCGKSA-N
XLogP4.38
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
The IUPAC name of [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone (CID 146457838) is [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone.
What is the SMILES notation for [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
The canonical SMILES for [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone is C[C@H]1c2nn(C)c(-c3cccc(Cl)c3)c2CCN1C(=O)c1ccc2cc[nH]c2n1.
What is the InChIKey of [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
The InChIKey is AODYEWSJJFOOKL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-13-19-17(20(27(2)26-19)15-4-3-5-16(23)12-15)9-11-28(13)22(29)18-7-6-14-8-10-24-21(14)25-18/h3-8,10,12-13H,9,11H2,1-2H3,(H,24,25)/t13-/m0/s1.
What are the key properties of [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone?
[(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone has a molecular weight of 405.89 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-(3-chlorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone is sourced from PubChem (CID 146457838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).