6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one

C21H25ClFN5O2 — CID 97104621

IUPAC6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)ccc1=O
InChIInChI=1S/C21H25ClFN5O2/c1-25-20(29)7-6-19(24-25)28-8-2-3-15(14-28)21(30)27-11-9-26(10-12-27)16-4-5-18(23)17(22)13-16/h4-7,13,15H,2-3,8-12,14H2,1H3/t15-/m1/s1
InChIKeyZXIVRDQFAKMOHK-OAHLLOKOSA-N
MW433.92 g/mol
LogP2.14
Rot. Bonds3

About 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one

6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 97104621) has the molecular formula C21H25ClFN5O2 and a molecular weight of 433.92 g/mol. Its IUPAC name is 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
PubChem CID97104621
Molecular FormulaC21H25ClFN5O2
Molecular Weight433.92 g/mol
Exact Mass433.17
IUPAC Name6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1nc(N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)ccc1=O
InChIInChI=1S/C21H25ClFN5O2/c1-25-20(29)7-6-19(24-25)28-8-2-3-15(14-28)21(30)27-11-9-26(10-12-27)16-4-5-18(23)17(22)13-16/h4-7,13,15H,2-3,8-12,14H2,1H3/t15-/m1/s1
InChIKeyZXIVRDQFAKMOHK-OAHLLOKOSA-N
XLogP2.14
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one (CID 97104621) is 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one is Cn1nc(N2CCC[C@@H](C(=O)N3CCN(c4ccc(F)c(Cl)c4)CC3)C2)ccc1=O.
What is the InChIKey of 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is ZXIVRDQFAKMOHK-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25ClFN5O2/c1-25-20(29)7-6-19(24-25)28-8-2-3-15(14-28)21(30)27-11-9-26(10-12-27)16-4-5-18(23)17(22)13-16/h4-7,13,15H,2-3,8-12,14H2,1H3/t15-/m1/s1.
What are the key properties of 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one?
6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 433.92 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R)-3-[4-(3-chloro-4-fluorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 97104621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).