(6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate

C13H13ClF2N4O2 — CID 87261350

IUPAC(6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate
SMILESCc1cc(Cl)nc2[nH]nc(OC(=O)N3CCC(F)(F)CC3)c12
InChIInChI=1S/C13H13ClF2N4O2/c1-7-6-8(14)17-10-9(7)11(19-18-10)22-12(21)20-4-2-13(15,16)3-5-20/h6H,2-5H2,1H3,(H,17,18,19)
InChIKeyAXMOBMUNSQYRAJ-UHFFFAOYSA-N
MW330.72 g/mol
LogP3.15
Rot. Bonds1

About (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate

(6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate (PubChem CID 87261350) has the molecular formula C13H13ClF2N4O2 and a molecular weight of 330.72 g/mol. Its IUPAC name is (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate
PubChem CID87261350
Molecular FormulaC13H13ClF2N4O2
Molecular Weight330.72 g/mol
Exact Mass330.07
IUPAC Name(6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate
SMILESCc1cc(Cl)nc2[nH]nc(OC(=O)N3CCC(F)(F)CC3)c12
InChIInChI=1S/C13H13ClF2N4O2/c1-7-6-8(14)17-10-9(7)11(19-18-10)22-12(21)20-4-2-13(15,16)3-5-20/h6H,2-5H2,1H3,(H,17,18,19)
InChIKeyAXMOBMUNSQYRAJ-UHFFFAOYSA-N
XLogP3.15
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 53.15
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 (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate?
The IUPAC name of (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate (CID 87261350) is (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate.
What is the SMILES notation for (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate?
The canonical SMILES for (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate is Cc1cc(Cl)nc2[nH]nc(OC(=O)N3CCC(F)(F)CC3)c12.
What is the InChIKey of (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate?
The InChIKey is AXMOBMUNSQYRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N4O2/c1-7-6-8(14)17-10-9(7)11(19-18-10)22-12(21)20-4-2-13(15,16)3-5-20/h6H,2-5H2,1H3,(H,17,18,19).
What are the key properties of (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate?
(6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate has a molecular weight of 330.72 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl) 4,4-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 87261350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).