4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile

C25H31ClFN5O4S — CID 168964306

IUPAC4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile
SMILESCC(C)[C@H]1C[C@@H](n2ncc(NC[C@@]3(F)CCCOC3)c(Cl)c2=O)CCN1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C25H31ClFN5O4S/c1-17(2)22-12-19(8-10-31(22)37(34,35)20-6-4-18(13-28)5-7-20)32-24(33)23(26)21(14-30-32)29-15-25(27)9-3-11-36-16-25/h4-7,14,17,19,22,29H,3,8-12,15-16H2,1-2H3/t19-,22+,25-/m0/s1
InChIKeyYOZSWKKUEOBPBX-SWHJIRTISA-N
MW552.07 g/mol
LogP3.75
Rot. Bonds7

About 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile

4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 168964306) has the molecular formula C25H31ClFN5O4S and a molecular weight of 552.07 g/mol. Its IUPAC name is 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile
PubChem CID168964306
Molecular FormulaC25H31ClFN5O4S
Molecular Weight552.07 g/mol
Exact Mass551.18
IUPAC Name4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile
SMILESCC(C)[C@H]1C[C@@H](n2ncc(NC[C@@]3(F)CCCOC3)c(Cl)c2=O)CCN1S(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C25H31ClFN5O4S/c1-17(2)22-12-19(8-10-31(22)37(34,35)20-6-4-18(13-28)5-7-20)32-24(33)23(26)21(14-30-32)29-15-25(27)9-3-11-36-16-25/h4-7,14,17,19,22,29H,3,8-12,15-16H2,1-2H3/t19-,22+,25-/m0/s1
InChIKeyYOZSWKKUEOBPBX-SWHJIRTISA-N
XLogP3.75
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.07
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile (CID 168964306) is 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile is CC(C)[C@H]1C[C@@H](n2ncc(NC[C@@]3(F)CCCOC3)c(Cl)c2=O)CCN1S(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is YOZSWKKUEOBPBX-SWHJIRTISA-N. The full InChI is InChI=1S/C25H31ClFN5O4S/c1-17(2)22-12-19(8-10-31(22)37(34,35)20-6-4-18(13-28)5-7-20)32-24(33)23(26)21(14-30-32)29-15-25(27)9-3-11-36-16-25/h4-7,14,17,19,22,29H,3,8-12,15-16H2,1-2H3/t19-,22+,25-/m0/s1.
What are the key properties of 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile?
4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 552.07 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S)-4-[5-chloro-4-[[(3S)-3-fluorooxan-3-yl]methylamino]-6-oxopyridazin-1-yl]-2-propan-2-ylpiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 168964306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).