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

C23H28ClFN6O4S — CID 168962983

IUPAC4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
SMILESCN(c1ccc(C#N)cc1F)S(=O)(=O)N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H28ClFN6O4S/c1-29(21-5-4-16(12-26)11-19(21)25)36(33,34)30-8-6-18(7-9-30)31-23(32)22(24)20(14-28-31)27-13-17-3-2-10-35-15-17/h4-5,11,14,17-18,27H,2-3,6-10,13,15H2,1H3/t17-/m0/s1
InChIKeyUHFCZOKDDILDNZ-KRWDZBQOSA-N
MW539.03 g/mol
LogP2.76
Rot. Bonds7

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

4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide (PubChem CID 168962983) has the molecular formula C23H28ClFN6O4S and a molecular weight of 539.03 g/mol. Its IUPAC name is 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
PubChem CID168962983
Molecular FormulaC23H28ClFN6O4S
Molecular Weight539.03 g/mol
Exact Mass538.16
IUPAC Name4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide
SMILESCN(c1ccc(C#N)cc1F)S(=O)(=O)N1CCC(n2ncc(NC[C@@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H28ClFN6O4S/c1-29(21-5-4-16(12-26)11-19(21)25)36(33,34)30-8-6-18(7-9-30)31-23(32)22(24)20(14-28-31)27-13-17-3-2-10-35-15-17/h4-5,11,14,17-18,27H,2-3,6-10,13,15H2,1H3/t17-/m0/s1
InChIKeyUHFCZOKDDILDNZ-KRWDZBQOSA-N
XLogP2.76
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 52.76
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-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide?
The IUPAC name of 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide (CID 168962983) is 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide.
What is the SMILES notation for 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide?
The canonical SMILES for 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide is CN(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-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide?
The InChIKey is UHFCZOKDDILDNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28ClFN6O4S/c1-29(21-5-4-16(12-26)11-19(21)25)36(33,34)30-8-6-18(7-9-30)31-23(32)22(24)20(14-28-31)27-13-17-3-2-10-35-15-17/h4-5,11,14,17-18,27H,2-3,6-10,13,15H2,1H3/t17-/m0/s1.
What are the key properties of 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide?
4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide has a molecular weight of 539.03 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[[(3S)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-N-(4-cyano-2-fluorophenyl)-N-methylpiperidine-1-sulfonamide is sourced from PubChem (CID 168962983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).