1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine

C20H13F5N4O — CID 155389055

IUPAC1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine
SMILESFc1ccc(-c2cnc3cnn(Cc4cncc(OC(F)F)c4)c3c2)cc1C(F)F
InChIInChI=1S/C20H13F5N4O/c21-16-2-1-12(4-15(16)19(22)23)13-5-18-17(27-7-13)9-28-29(18)10-11-3-14(8-26-6-11)30-20(24)25/h1-9,19-20H,10H2
InChIKeyMBPVMSUYGFYLFP-UHFFFAOYSA-N
MW420.34 g/mol
LogP5.22
Rot. Bonds6

About 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine

1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine (PubChem CID 155389055) has the molecular formula C20H13F5N4O and a molecular weight of 420.34 g/mol. Its IUPAC name is 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine
PubChem CID155389055
Molecular FormulaC20H13F5N4O
Molecular Weight420.34 g/mol
Exact Mass420.10
IUPAC Name1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine
SMILESFc1ccc(-c2cnc3cnn(Cc4cncc(OC(F)F)c4)c3c2)cc1C(F)F
InChIInChI=1S/C20H13F5N4O/c21-16-2-1-12(4-15(16)19(22)23)13-5-18-17(27-7-13)9-28-29(18)10-11-3-14(8-26-6-11)30-20(24)25/h1-9,19-20H,10H2
InChIKeyMBPVMSUYGFYLFP-UHFFFAOYSA-N
XLogP5.22
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
The IUPAC name of 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine (CID 155389055) is 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine.
What is the SMILES notation for 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
The canonical SMILES for 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine is Fc1ccc(-c2cnc3cnn(Cc4cncc(OC(F)F)c4)c3c2)cc1C(F)F.
What is the InChIKey of 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
The InChIKey is MBPVMSUYGFYLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F5N4O/c21-16-2-1-12(4-15(16)19(22)23)13-5-18-17(27-7-13)9-28-29(18)10-11-3-14(8-26-6-11)30-20(24)25/h1-9,19-20H,10H2.
What are the key properties of 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine?
1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine has a molecular weight of 420.34 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethoxy)-3-pyridinyl]methyl]-6-[3-(difluoromethyl)-4-fluorophenyl]pyrazolo[4,5-b]pyridine is sourced from PubChem (CID 155389055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).