4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one

C27H33ClFN5O3 — CID 15859190

IUPAC4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one
SMILESCCn1ncc(NCc2ccc(OC)c(OCCN3CCN(Cc4ccc(F)cc4)CC3)c2)c(Cl)c1=O
InChIInChI=1S/C27H33ClFN5O3/c1-3-34-27(35)26(28)23(18-31-34)30-17-21-6-9-24(36-2)25(16-21)37-15-14-32-10-12-33(13-11-32)19-20-4-7-22(29)8-5-20/h4-9,16,18,30H,3,10-15,17,19H2,1-2H3
InChIKeyNWPBSLRPWVYXGV-UHFFFAOYSA-N
MW530.04 g/mol
LogP3.87
Rot. Bonds11

About 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one

4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one (PubChem CID 15859190) has the molecular formula C27H33ClFN5O3 and a molecular weight of 530.04 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one
PubChem CID15859190
Molecular FormulaC27H33ClFN5O3
Molecular Weight530.04 g/mol
Exact Mass529.23
IUPAC Name4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one
SMILESCCn1ncc(NCc2ccc(OC)c(OCCN3CCN(Cc4ccc(F)cc4)CC3)c2)c(Cl)c1=O
InChIInChI=1S/C27H33ClFN5O3/c1-3-34-27(35)26(28)23(18-31-34)30-17-21-6-9-24(36-2)25(16-21)37-15-14-32-10-12-33(13-11-32)19-20-4-7-22(29)8-5-20/h4-9,16,18,30H,3,10-15,17,19H2,1-2H3
InChIKeyNWPBSLRPWVYXGV-UHFFFAOYSA-N
XLogP3.87
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.04
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one?
The IUPAC name of 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one (CID 15859190) is 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one is CCn1ncc(NCc2ccc(OC)c(OCCN3CCN(Cc4ccc(F)cc4)CC3)c2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one?
The InChIKey is NWPBSLRPWVYXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN5O3/c1-3-34-27(35)26(28)23(18-31-34)30-17-21-6-9-24(36-2)25(16-21)37-15-14-32-10-12-33(13-11-32)19-20-4-7-22(29)8-5-20/h4-9,16,18,30H,3,10-15,17,19H2,1-2H3.
What are the key properties of 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one?
4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one has a molecular weight of 530.04 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-[[3-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-4-methoxyphenyl]methylamino]pyridazin-3-one is sourced from PubChem (CID 15859190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).