4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

C21H22F2N6O3S — CID 122430778

IUPAC4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESCn1nccc1-c1ccc(S(=O)(=O)C(F)(F)C2CCN(C(=O)Nc3ccnnc3)CC2)cc1
InChIInChI=1S/C21H22F2N6O3S/c1-28-19(7-11-26-28)15-2-4-18(5-3-15)33(31,32)21(22,23)16-8-12-29(13-9-16)20(30)27-17-6-10-24-25-14-17/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,24,27,30)
InChIKeySNTDBMXBQMHKKC-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.19
Rot. Bonds5

About 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide

4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (PubChem CID 122430778) has the molecular formula C21H22F2N6O3S and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
PubChem CID122430778
Molecular FormulaC21H22F2N6O3S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide
SMILESCn1nccc1-c1ccc(S(=O)(=O)C(F)(F)C2CCN(C(=O)Nc3ccnnc3)CC2)cc1
InChIInChI=1S/C21H22F2N6O3S/c1-28-19(7-11-26-28)15-2-4-18(5-3-15)33(31,32)21(22,23)16-8-12-29(13-9-16)20(30)27-17-6-10-24-25-14-17/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,24,27,30)
InChIKeySNTDBMXBQMHKKC-UHFFFAOYSA-N
XLogP3.19
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide (CID 122430778) is 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is Cn1nccc1-c1ccc(S(=O)(=O)C(F)(F)C2CCN(C(=O)Nc3ccnnc3)CC2)cc1.
What is the InChIKey of 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
The InChIKey is SNTDBMXBQMHKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3S/c1-28-19(7-11-26-28)15-2-4-18(5-3-15)33(31,32)21(22,23)16-8-12-29(13-9-16)20(30)27-17-6-10-24-25-14-17/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,24,27,30).
What are the key properties of 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide?
4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-[4-(2-methylpyrazol-3-yl)phenyl]sulfonylmethyl]-N-pyridazin-4-ylpiperidine-1-carboxamide is sourced from PubChem (CID 122430778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).