N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

C28H25FN6O4S — CID 167163451

IUPACN-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C28H25FN6O4S/c29-24-15-20(6-7-23(24)21-14-22(36)17-30-16-21)28(38)35-12-10-34(11-13-35)26-9-8-25(31-32-26)27(37)33-40(39)18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18H2,(H,33,37)
InChIKeyCDXNEJHFMUPQST-UHFFFAOYSA-N
MW560.61 g/mol
LogP2.94
Rot. Bonds7

About N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide

N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (PubChem CID 167163451) has the molecular formula C28H25FN6O4S and a molecular weight of 560.61 g/mol. Its IUPAC name is N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
PubChem CID167163451
Molecular FormulaC28H25FN6O4S
Molecular Weight560.61 g/mol
Exact Mass560.16
IUPAC NameN-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide
SMILESO=C(NS(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1
InChIInChI=1S/C28H25FN6O4S/c29-24-15-20(6-7-23(24)21-14-22(36)17-30-16-21)28(38)35-12-10-34(11-13-35)26-9-8-25(31-32-26)27(37)33-40(39)18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18H2,(H,33,37)
InChIKeyCDXNEJHFMUPQST-UHFFFAOYSA-N
XLogP2.94
TPSA128.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.61
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide (CID 167163451) is N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is O=C(NS(=O)Cc1ccccc1)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)nn1.
What is the InChIKey of N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
The InChIKey is CDXNEJHFMUPQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O4S/c29-24-15-20(6-7-23(24)21-14-22(36)17-30-16-21)28(38)35-12-10-34(11-13-35)26-9-8-25(31-32-26)27(37)33-40(39)18-19-4-2-1-3-5-19/h1-9,14-17,36H,10-13,18H2,(H,33,37).
What are the key properties of N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide?
N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide has a molecular weight of 560.61 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfinyl-6-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 167163451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).