[(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

C24H20ClFN4O — CID 146457525

IUPAC[(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3ccc(Cl)c(F)c3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C24H20ClFN4O/c1-14-22-18(23(29(2)28-22)16-5-7-19(25)20(26)13-16)9-11-30(14)24(31)17-6-8-21-15(12-17)4-3-10-27-21/h3-8,10,12-14H,9,11H2,1-2H3/t14-/m0/s1
InChIKeyRJMCEHZZBIUMQS-AWEZNQCLSA-N
MW434.90 g/mol
LogP5.19
Rot. Bonds2

About [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone

[(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (PubChem CID 146457525) has the molecular formula C24H20ClFN4O and a molecular weight of 434.90 g/mol. Its IUPAC name is [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.

Molecular Properties

Compound Name[(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
PubChem CID146457525
Molecular FormulaC24H20ClFN4O
Molecular Weight434.90 g/mol
Exact Mass434.13
IUPAC Name[(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone
SMILESC[C@H]1c2nn(C)c(-c3ccc(Cl)c(F)c3)c2CCN1C(=O)c1ccc2ncccc2c1
InChIInChI=1S/C24H20ClFN4O/c1-14-22-18(23(29(2)28-22)16-5-7-19(25)20(26)13-16)9-11-30(14)24(31)17-6-8-21-15(12-17)4-3-10-27-21/h3-8,10,12-14H,9,11H2,1-2H3/t14-/m0/s1
InChIKeyRJMCEHZZBIUMQS-AWEZNQCLSA-N
XLogP5.19
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The IUPAC name of [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone (CID 146457525) is [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone.
What is the SMILES notation for [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The canonical SMILES for [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is C[C@H]1c2nn(C)c(-c3ccc(Cl)c(F)c3)c2CCN1C(=O)c1ccc2ncccc2c1.
What is the InChIKey of [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
The InChIKey is RJMCEHZZBIUMQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H20ClFN4O/c1-14-22-18(23(29(2)28-22)16-5-7-19(25)20(26)13-16)9-11-30(14)24(31)17-6-8-21-15(12-17)4-3-10-27-21/h3-8,10,12-14H,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone?
[(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone has a molecular weight of 434.90 g/mol, XLogP of 5.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-(4-chloro-3-fluorophenyl)-2,7-dimethyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-6-yl]-quinolin-6-ylmethanone is sourced from PubChem (CID 146457525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).