3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C22H17F3N6O4S — CID 162359168

IUPAC3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ncc(F)cn4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H17F3N6O4S/c1-22(10-36(33,34)11-22)29-19(32)13-6-16-18(26-7-13)17(12-3-2-4-15(5-12)35-20(24)25)30-31(16)21-27-8-14(23)9-28-21/h2-9,20H,10-11H2,1H3,(H,29,32)
InChIKeyYSBHGTLCAOFXKX-UHFFFAOYSA-N
MW518.48 g/mol
LogP2.53
Rot. Bonds6

About 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359168) has the molecular formula C22H17F3N6O4S and a molecular weight of 518.48 g/mol. Its IUPAC name is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359168
Molecular FormulaC22H17F3N6O4S
Molecular Weight518.48 g/mol
Exact Mass518.10
IUPAC Name3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ncc(F)cn4)c3c2)CS(=O)(=O)C1
InChIInChI=1S/C22H17F3N6O4S/c1-22(10-36(33,34)11-22)29-19(32)13-6-16-18(26-7-13)17(12-3-2-4-15(5-12)35-20(24)25)30-31(16)21-27-8-14(23)9-28-21/h2-9,20H,10-11H2,1H3,(H,29,32)
InChIKeyYSBHGTLCAOFXKX-UHFFFAOYSA-N
XLogP2.53
TPSA128.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359168) is 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is CC1(NC(=O)c2cnc3c(-c4cccc(OC(F)F)c4)nn(-c4ncc(F)cn4)c3c2)CS(=O)(=O)C1.
What is the InChIKey of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is YSBHGTLCAOFXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N6O4S/c1-22(10-36(33,34)11-22)29-19(32)13-6-16-18(26-7-13)17(12-3-2-4-15(5-12)35-20(24)25)30-31(16)21-27-8-14(23)9-28-21/h2-9,20H,10-11H2,1H3,(H,29,32).
What are the key properties of 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 518.48 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).