3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one

C18H13ClFN5OS — CID 146299041

IUPAC3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one
SMILESCSc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]ncc12
InChIInChI=1S/C18H13ClFN5OS/c1-27-18-15(23-14-4-5-21-16-12(14)8-22-25-16)7-11(17(26)24-18)10-6-9(19)2-3-13(10)20/h2-8H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyBIEQMYQXKUOPJU-UHFFFAOYSA-N
MW401.85 g/mol
LogP4.57
Rot. Bonds4

About 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one

3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one (PubChem CID 146299041) has the molecular formula C18H13ClFN5OS and a molecular weight of 401.85 g/mol. Its IUPAC name is 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one.

Molecular Properties

Compound Name3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one
PubChem CID146299041
Molecular FormulaC18H13ClFN5OS
Molecular Weight401.85 g/mol
Exact Mass401.05
IUPAC Name3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one
SMILESCSc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]ncc12
InChIInChI=1S/C18H13ClFN5OS/c1-27-18-15(23-14-4-5-21-16-12(14)8-22-25-16)7-11(17(26)24-18)10-6-9(19)2-3-13(10)20/h2-8H,1H3,(H,24,26)(H2,21,22,23,25)
InChIKeyBIEQMYQXKUOPJU-UHFFFAOYSA-N
XLogP4.57
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one?
The IUPAC name of 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one (CID 146299041) is 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one.
What is the SMILES notation for 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one?
The canonical SMILES for 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one is CSc1[nH]c(=O)c(-c2cc(Cl)ccc2F)cc1Nc1ccnc2[nH]ncc12.
What is the InChIKey of 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one?
The InChIKey is BIEQMYQXKUOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5OS/c1-27-18-15(23-14-4-5-21-16-12(14)8-22-25-16)7-11(17(26)24-18)10-6-9(19)2-3-13(10)20/h2-8H,1H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one?
3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one has a molecular weight of 401.85 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluorophenyl)-6-methylsulfanyl-5-(1H-pyrazolo[3,4-b]pyridin-4-ylamino)-1H-pyridin-2-one is sourced from PubChem (CID 146299041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).