4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide

C24H30ClFN6O4S — CID 168963267

IUPAC4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide
SMILESCCN(c1ccc(C#N)cc1F)S(=O)(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C24H30ClFN6O4S/c1-2-31(22-6-5-17(13-27)12-20(22)26)37(34,35)30-9-7-19(8-10-30)32-24(33)23(25)21(15-29-32)28-14-18-4-3-11-36-16-18/h5-6,12,15,18-19,28H,2-4,7-11,14,16H2,1H3/t18-/m1/s1
InChIKeyBFGGITXRYRVICM-GOSISDBHSA-N
MW553.06 g/mol
LogP3.15
Rot. Bonds8

About 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide

4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide (PubChem CID 168963267) has the molecular formula C24H30ClFN6O4S and a molecular weight of 553.06 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide
PubChem CID168963267
Molecular FormulaC24H30ClFN6O4S
Molecular Weight553.06 g/mol
Exact Mass552.17
IUPAC Name4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide
SMILESCCN(c1ccc(C#N)cc1F)S(=O)(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C24H30ClFN6O4S/c1-2-31(22-6-5-17(13-27)12-20(22)26)37(34,35)30-9-7-19(8-10-30)32-24(33)23(25)21(15-29-32)28-14-18-4-3-11-36-16-18/h5-6,12,15,18-19,28H,2-4,7-11,14,16H2,1H3/t18-/m1/s1
InChIKeyBFGGITXRYRVICM-GOSISDBHSA-N
XLogP3.15
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide (CID 168963267) is 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide is CCN(c1ccc(C#N)cc1F)S(=O)(=O)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide?
The InChIKey is BFGGITXRYRVICM-GOSISDBHSA-N. The full InChI is InChI=1S/C24H30ClFN6O4S/c1-2-31(22-6-5-17(13-27)12-20(22)26)37(34,35)30-9-7-19(8-10-30)32-24(33)23(25)21(15-29-32)28-14-18-4-3-11-36-16-18/h5-6,12,15,18-19,28H,2-4,7-11,14,16H2,1H3/t18-/m1/s1.
What are the key properties of 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide?
4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide has a molecular weight of 553.06 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-ethylpiperidine-1-sulfonamide is sourced from PubChem (CID 168963267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).