6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine

C20H13ClF3N3 — CID 29090219

IUPAC6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCC1=NN(C2=C1C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)F)C4=CC=CC=C4F
InChIInChI=1S/C20H13ClF3N3/c1-11-18-14(19(23)24)10-16(12-6-8-13(21)9-7-12)25-20(18)27(26-11)17-5-3-2-4-15(17)22/h2-10,19H,1H3
InChIKeyDDWAPMAZJQZNDO-UHFFFAOYSA-N
MW387.80 g/mol
LogP5.90
Rot. Bonds3

About 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine

6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine (PubChem CID 29090219) has the molecular formula C20H13ClF3N3 and a molecular weight of 387.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine
PubChem CID29090219
Molecular FormulaC20H13ClF3N3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC Name6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine
SMILESCC1=NN(C2=C1C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)F)C4=CC=CC=C4F
InChIInChI=1S/C20H13ClF3N3/c1-11-18-14(19(23)24)10-16(12-6-8-13(21)9-7-12)25-20(18)27(26-11)17-5-3-2-4-15(17)22/h2-10,19H,1H3
InChIKeyDDWAPMAZJQZNDO-UHFFFAOYSA-N
XLogP5.90
TPSA30.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity503

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.80
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine?
The IUPAC name of 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine (CID 29090219) is 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methylpyrazolo[5,4-b]pyridine.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine?
The canonical SMILES for 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine is CC1=NN(C2=C1C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)F)C4=CC=CC=C4F.
What is the InChIKey of 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine?
The InChIKey is DDWAPMAZJQZNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3/c1-11-18-14(19(23)24)10-16(12-6-8-13(21)9-7-12)25-20(18)27(26-11)17-5-3-2-4-15(17)22/h2-10,19H,1H3.
What are the key properties of 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine?
6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine has a molecular weight of 387.80 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(difluoromethyl)-1-(2-fluorophenyl)-3-methyl-1H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 29090219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).