4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

C23H29ClF2N4O2 — CID 168962952

IUPAC4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@@H](c1c(F)cccc1F)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H29ClF2N4O2/c1-15(21-18(25)5-2-6-19(21)26)29-9-7-17(8-10-29)30-23(31)22(24)20(13-28-30)27-12-16-4-3-11-32-14-16/h2,5-6,13,15-17,27H,3-4,7-12,14H2,1H3/t15-,16+/m0/s1
InChIKeyPVMZGZUWOLVWQM-JKSUJKDBSA-N
MW466.96 g/mol
LogP4.41
Rot. Bonds6

About 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one

4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (PubChem CID 168962952) has the molecular formula C23H29ClF2N4O2 and a molecular weight of 466.96 g/mol. Its IUPAC name is 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
PubChem CID168962952
Molecular FormulaC23H29ClF2N4O2
Molecular Weight466.96 g/mol
Exact Mass466.19
IUPAC Name4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one
SMILESC[C@@H](c1c(F)cccc1F)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1
InChIInChI=1S/C23H29ClF2N4O2/c1-15(21-18(25)5-2-6-19(21)26)29-9-7-17(8-10-29)30-23(31)22(24)20(13-28-30)27-12-16-4-3-11-32-14-16/h2,5-6,13,15-17,27H,3-4,7-12,14H2,1H3/t15-,16+/m0/s1
InChIKeyPVMZGZUWOLVWQM-JKSUJKDBSA-N
XLogP4.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.96
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one (CID 168962952) is 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is C[C@@H](c1c(F)cccc1F)N1CCC(n2ncc(NC[C@H]3CCCOC3)c(Cl)c2=O)CC1.
What is the InChIKey of 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
The InChIKey is PVMZGZUWOLVWQM-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H29ClF2N4O2/c1-15(21-18(25)5-2-6-19(21)26)29-9-7-17(8-10-29)30-23(31)22(24)20(13-28-30)27-12-16-4-3-11-32-14-16/h2,5-6,13,15-17,27H,3-4,7-12,14H2,1H3/t15-,16+/m0/s1.
What are the key properties of 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one?
4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one has a molecular weight of 466.96 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[(1S)-1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]-5-[[(3R)-oxan-3-yl]methylamino]pyridazin-3-one is sourced from PubChem (CID 168962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).