4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile

C22H25ClFN5O4S — CID 170106031

IUPAC4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)CC2)cc1F
InChIInChI=1S/C22H25ClFN5O4S/c23-21-20(26-12-15-2-1-9-33-14-15)13-27-29(22(21)30)17-5-7-28(8-6-17)34(31,32)18-4-3-16(11-25)19(24)10-18/h3-4,10,13,15,17,26H,1-2,5-9,12,14H2/t15-/m1/s1
InChIKeyPAHYEJDDWIPVAP-OAHLLOKOSA-N
MW509.99 g/mol
LogP2.77
Rot. Bonds6

About 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile

4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile (PubChem CID 170106031) has the molecular formula C22H25ClFN5O4S and a molecular weight of 509.99 g/mol. Its IUPAC name is 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
PubChem CID170106031
Molecular FormulaC22H25ClFN5O4S
Molecular Weight509.99 g/mol
Exact Mass509.13
IUPAC Name4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)CC2)cc1F
InChIInChI=1S/C22H25ClFN5O4S/c23-21-20(26-12-15-2-1-9-33-14-15)13-27-29(22(21)30)17-5-7-28(8-6-17)34(31,32)18-4-3-16(11-25)19(24)10-18/h3-4,10,13,15,17,26H,1-2,5-9,12,14H2/t15-/m1/s1
InChIKeyPAHYEJDDWIPVAP-OAHLLOKOSA-N
XLogP2.77
TPSA117.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile (CID 170106031) is 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(n3ncc(NC[C@H]4CCCOC4)c(Cl)c3=O)CC2)cc1F.
What is the InChIKey of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
The InChIKey is PAHYEJDDWIPVAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25ClFN5O4S/c23-21-20(26-12-15-2-1-9-33-14-15)13-27-29(22(21)30)17-5-7-28(8-6-17)34(31,32)18-4-3-16(11-25)19(24)10-18/h3-4,10,13,15,17,26H,1-2,5-9,12,14H2/t15-/m1/s1.
What are the key properties of 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile?
4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile has a molecular weight of 509.99 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-4-[[(3R)-oxan-3-yl]methylamino]-6-oxopyridazin-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzonitrile is sourced from PubChem (CID 170106031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).