6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine

C14H14ClFN4O — CID 166647538

IUPAC6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine
SMILESCOc1c(F)cccc1Nc1cc(Cl)nc2c1CN(C)N2
InChIInChI=1S/C14H14ClFN4O/c1-20-7-8-11(6-12(15)18-14(8)19-20)17-10-5-3-4-9(16)13(10)21-2/h3-6H,7H2,1-2H3,(H2,17,18,19)
InChIKeyKGHNLJBDNVATIV-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.40
Rot. Bonds3

About 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine

6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine (PubChem CID 166647538) has the molecular formula C14H14ClFN4O and a molecular weight of 308.74 g/mol. Its IUPAC name is 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine
PubChem CID166647538
Molecular FormulaC14H14ClFN4O
Molecular Weight308.74 g/mol
Exact Mass308.08
IUPAC Name6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine
SMILESCOc1c(F)cccc1Nc1cc(Cl)nc2c1CN(C)N2
InChIInChI=1S/C14H14ClFN4O/c1-20-7-8-11(6-12(15)18-14(8)19-20)17-10-5-3-4-9(16)13(10)21-2/h3-6H,7H2,1-2H3,(H2,17,18,19)
InChIKeyKGHNLJBDNVATIV-UHFFFAOYSA-N
XLogP3.40
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine?
The IUPAC name of 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine (CID 166647538) is 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine?
The canonical SMILES for 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine is COc1c(F)cccc1Nc1cc(Cl)nc2c1CN(C)N2.
What is the InChIKey of 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine?
The InChIKey is KGHNLJBDNVATIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4O/c1-20-7-8-11(6-12(15)18-14(8)19-20)17-10-5-3-4-9(16)13(10)21-2/h3-6H,7H2,1-2H3,(H2,17,18,19).
What are the key properties of 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine?
6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine has a molecular weight of 308.74 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-fluoro-2-methoxyphenyl)-2-methyl-1,3-dihydropyrazolo[3,4-b]pyridin-4-amine is sourced from PubChem (CID 166647538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).