4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

C18H18F2N6OS — CID 145127448

IUPAC4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccnnc1)N1CCC(C(F)(F)Sc2ccc3ccnn3c2)CC1
InChIInChI=1S/C18H18F2N6OS/c19-18(20,28-16-2-1-15-4-8-23-26(15)12-16)13-5-9-25(10-6-13)17(27)24-14-3-7-21-22-11-14/h1-4,7-8,11-13H,5-6,9-10H2,(H,21,24,27)
InChIKeyRBUFEDFICKZZFR-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.75
Rot. Bonds4

About 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (PubChem CID 145127448) has the molecular formula C18H18F2N6OS and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
PubChem CID145127448
Molecular FormulaC18H18F2N6OS
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESO=C(Nc1ccnnc1)N1CCC(C(F)(F)Sc2ccc3ccnn3c2)CC1
InChIInChI=1S/C18H18F2N6OS/c19-18(20,28-16-2-1-15-4-8-23-26(15)12-16)13-5-9-25(10-6-13)17(27)24-14-3-7-21-22-11-14/h1-4,7-8,11-13H,5-6,9-10H2,(H,21,24,27)
InChIKeyRBUFEDFICKZZFR-UHFFFAOYSA-N
XLogP3.75
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (CID 145127448) is 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is O=C(Nc1ccnnc1)N1CCC(C(F)(F)Sc2ccc3ccnn3c2)CC1.
What is the InChIKey of 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The InChIKey is RBUFEDFICKZZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6OS/c19-18(20,28-16-2-1-15-4-8-23-26(15)12-16)13-5-9-25(10-6-13)17(27)24-14-3-7-21-22-11-14/h1-4,7-8,11-13H,5-6,9-10H2,(H,21,24,27).
What are the key properties of 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(pyrazolo[1,5-a]pyridin-6-ylsulfanyl)methyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 145127448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).