5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one

C18H19ClF2N4O3 — CID 163885583

IUPAC5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESC[C@@H]1CN(c2cn[nH]c(=O)c2Cl)CC(=O)N1Cc1ccccc1OC(C)(F)F
InChIInChI=1S/C18H19ClF2N4O3/c1-11-8-24(13-7-22-23-17(27)16(13)19)10-15(26)25(11)9-12-5-3-4-6-14(12)28-18(2,20)21/h3-7,11H,8-10H2,1-2H3,(H,23,27)/t11-/m1/s1
InChIKeyPXASSPSNGGCQQW-LLVKDONJSA-N
MW412.82 g/mol
LogP2.65
Rot. Bonds5

About 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 163885583) has the molecular formula C18H19ClF2N4O3 and a molecular weight of 412.82 g/mol. Its IUPAC name is 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID163885583
Molecular FormulaC18H19ClF2N4O3
Molecular Weight412.82 g/mol
Exact Mass412.11
IUPAC Name5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one
SMILESC[C@@H]1CN(c2cn[nH]c(=O)c2Cl)CC(=O)N1Cc1ccccc1OC(C)(F)F
InChIInChI=1S/C18H19ClF2N4O3/c1-11-8-24(13-7-22-23-17(27)16(13)19)10-15(26)25(11)9-12-5-3-4-6-14(12)28-18(2,20)21/h3-7,11H,8-10H2,1-2H3,(H,23,27)/t11-/m1/s1
InChIKeyPXASSPSNGGCQQW-LLVKDONJSA-N
XLogP2.65
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.82
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one (CID 163885583) is 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one is C[C@@H]1CN(c2cn[nH]c(=O)c2Cl)CC(=O)N1Cc1ccccc1OC(C)(F)F.
What is the InChIKey of 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is PXASSPSNGGCQQW-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19ClF2N4O3/c1-11-8-24(13-7-22-23-17(27)16(13)19)10-15(26)25(11)9-12-5-3-4-6-14(12)28-18(2,20)21/h3-7,11H,8-10H2,1-2H3,(H,23,27)/t11-/m1/s1.
What are the key properties of 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 412.82 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(3R)-4-[[2-(1,1-difluoroethoxy)phenyl]methyl]-3-methyl-5-oxopiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 163885583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).