4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one

C20H19ClFN5O2 — CID 153392133

IUPAC4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
SMILESCC(C)c1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ccnc2[nH][nH]c(=O)c12
InChIInChI=1S/C20H19ClFN5O2/c1-9(2)17-15(24-14-5-6-23-18-16(14)20(29)27-26-18)8-12(19(28)25-17)11-7-10(21)3-4-13(11)22/h5-9H,3-4H2,1-2H3,(H,25,28)(H3,23,24,26,27,29)
InChIKeyALFVZCAOENDEMD-UHFFFAOYSA-N
MW415.86 g/mol
LogP4.40
Rot. Bonds4

About 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one

4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one (PubChem CID 153392133) has the molecular formula C20H19ClFN5O2 and a molecular weight of 415.86 g/mol. Its IUPAC name is 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
PubChem CID153392133
Molecular FormulaC20H19ClFN5O2
Molecular Weight415.86 g/mol
Exact Mass415.12
IUPAC Name4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one
SMILESCC(C)c1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ccnc2[nH][nH]c(=O)c12
InChIInChI=1S/C20H19ClFN5O2/c1-9(2)17-15(24-14-5-6-23-18-16(14)20(29)27-26-18)8-12(19(28)25-17)11-7-10(21)3-4-13(11)22/h5-9H,3-4H2,1-2H3,(H,25,28)(H3,23,24,26,27,29)
InChIKeyALFVZCAOENDEMD-UHFFFAOYSA-N
XLogP4.40
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one (CID 153392133) is 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one is CC(C)c1[nH]c(=O)c(C2=C(F)CCC(Cl)=C2)cc1Nc1ccnc2[nH][nH]c(=O)c12.
What is the InChIKey of 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ALFVZCAOENDEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN5O2/c1-9(2)17-15(24-14-5-6-23-18-16(14)20(29)27-26-18)8-12(19(28)25-17)11-7-10(21)3-4-13(11)22/h5-9H,3-4H2,1-2H3,(H,25,28)(H3,23,24,26,27,29).
What are the key properties of 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one?
4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one has a molecular weight of 415.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-chloro-2-fluorocyclohexa-1,5-dien-1-yl)-6-oxo-2-propan-2-yl-1H-pyridin-3-yl]amino]-1,2-dihydropyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 153392133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).