4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile

C23H27ClF2N6O2S — CID 168964240

IUPAC4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
SMILESCN(SN1CCC(n2ncc(NCC3COCCC3(F)F)c(Cl)c2=O)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C23H27ClF2N6O2S/c1-30(18-4-2-16(12-27)3-5-18)35-31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-34-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3
InChIKeyHVOWKTBXZLRVER-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.19
Rot. Bonds7

About 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile

4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile (PubChem CID 168964240) has the molecular formula C23H27ClF2N6O2S and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
PubChem CID168964240
Molecular FormulaC23H27ClF2N6O2S
Molecular Weight525.03 g/mol
Exact Mass524.16
IUPAC Name4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile
SMILESCN(SN1CCC(n2ncc(NCC3COCCC3(F)F)c(Cl)c2=O)CC1)c1ccc(C#N)cc1
InChIInChI=1S/C23H27ClF2N6O2S/c1-30(18-4-2-16(12-27)3-5-18)35-31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-34-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3
InChIKeyHVOWKTBXZLRVER-UHFFFAOYSA-N
XLogP4.19
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?
The IUPAC name of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile (CID 168964240) is 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?
The canonical SMILES for 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile is CN(SN1CCC(n2ncc(NCC3COCCC3(F)F)c(Cl)c2=O)CC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?
The InChIKey is HVOWKTBXZLRVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2N6O2S/c1-30(18-4-2-16(12-27)3-5-18)35-31-9-6-19(7-10-31)32-22(33)21(24)20(14-29-32)28-13-17-15-34-11-8-23(17,25)26/h2-5,14,17,19,28H,6-11,13,15H2,1H3.
What are the key properties of 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile?
4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile has a molecular weight of 525.03 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-chloro-4-[(4,4-difluorooxan-3-yl)methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfanyl-methylamino]benzonitrile is sourced from PubChem (CID 168964240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).