3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one

C19H17ClFN5O — CID 168678866

IUPAC3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1cnc(Cl)c(F)c1)N1CCCc2c1n[nH]c2-c1ccncc1
InChIInChI=1S/C19H17ClFN5O/c20-18-15(21)10-12(11-23-18)3-4-16(27)26-9-1-2-14-17(24-25-19(14)26)13-5-7-22-8-6-13/h5-8,10-11H,1-4,9H2,(H,24,25)
InChIKeyLSPMELCLBOMONU-UHFFFAOYSA-N
MW385.83 g/mol
LogP3.57
Rot. Bonds4

About 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one

3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (PubChem CID 168678866) has the molecular formula C19H17ClFN5O and a molecular weight of 385.83 g/mol. Its IUPAC name is 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
PubChem CID168678866
Molecular FormulaC19H17ClFN5O
Molecular Weight385.83 g/mol
Exact Mass385.11
IUPAC Name3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one
SMILESO=C(CCc1cnc(Cl)c(F)c1)N1CCCc2c1n[nH]c2-c1ccncc1
InChIInChI=1S/C19H17ClFN5O/c20-18-15(21)10-12(11-23-18)3-4-16(27)26-9-1-2-14-17(24-25-19(14)26)13-5-7-22-8-6-13/h5-8,10-11H,1-4,9H2,(H,24,25)
InChIKeyLSPMELCLBOMONU-UHFFFAOYSA-N
XLogP3.57
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The IUPAC name of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one (CID 168678866) is 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one.
What is the SMILES notation for 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The canonical SMILES for 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is O=C(CCc1cnc(Cl)c(F)c1)N1CCCc2c1n[nH]c2-c1ccncc1.
What is the InChIKey of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
The InChIKey is LSPMELCLBOMONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN5O/c20-18-15(21)10-12(11-23-18)3-4-16(27)26-9-1-2-14-17(24-25-19(14)26)13-5-7-22-8-6-13/h5-8,10-11H,1-4,9H2,(H,24,25).
What are the key properties of 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one?
3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one has a molecular weight of 385.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-fluoro-3-pyridinyl)-1-(3-pyridin-4-yl-2,4,5,6-tetrahydropyrazolo[3,4-b]pyridin-7-yl)propan-1-one is sourced from PubChem (CID 168678866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).