N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C22H22F4N4O3 — CID 162358920

IUPACN-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(CO)CC(F)(F)C3)cc21
InChIInChI=1S/C22H22F4N4O3/c1-12(2)30-16-7-14(19(32)28-21(11-31)9-22(25,26)10-21)8-27-18(16)17(29-30)13-4-3-5-15(6-13)33-20(23)24/h3-8,12,20,31H,9-11H2,1-2H3,(H,28,32)
InChIKeyXGKWDMPULHLMDO-UHFFFAOYSA-N
MW466.44 g/mol
LogP4.17
Rot. Bonds7

About N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162358920) has the molecular formula C22H22F4N4O3 and a molecular weight of 466.44 g/mol. Its IUPAC name is N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162358920
Molecular FormulaC22H22F4N4O3
Molecular Weight466.44 g/mol
Exact Mass466.16
IUPAC NameN-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(CO)CC(F)(F)C3)cc21
InChIInChI=1S/C22H22F4N4O3/c1-12(2)30-16-7-14(19(32)28-21(11-31)9-22(25,26)10-21)8-27-18(16)17(29-30)13-4-3-5-15(6-13)33-20(23)24/h3-8,12,20,31H,9-11H2,1-2H3,(H,28,32)
InChIKeyXGKWDMPULHLMDO-UHFFFAOYSA-N
XLogP4.17
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162358920) is N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(-c2cccc(OC(F)F)c2)c2ncc(C(=O)NC3(CO)CC(F)(F)C3)cc21.
What is the InChIKey of N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is XGKWDMPULHLMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3/c1-12(2)30-16-7-14(19(32)28-21(11-31)9-22(25,26)10-21)8-27-18(16)17(29-30)13-4-3-5-15(6-13)33-20(23)24/h3-8,12,20,31H,9-11H2,1-2H3,(H,28,32).
What are the key properties of N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 466.44 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-difluoro-1-(hydroxymethyl)cyclobutyl]-3-[3-(difluoromethoxy)phenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162358920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).