3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C24H30FN5O3 — CID 24821029

IUPAC3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m0/s1
InChIKeyNLDJQNDOIRHNPD-DEOSSOPVSA-N
MW455.53 g/mol
LogP1.54
Rot. Bonds4

About 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 24821029) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID24821029
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m0/s1
InChIKeyNLDJQNDOIRHNPD-DEOSSOPVSA-N
XLogP1.54
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 24821029) is 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(=O)[C@]4(C)CCCN4)CC3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is NLDJQNDOIRHNPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-15-16(2)21(31)28-27-20(15)14-17-5-6-19(25)18(13-17)22(32)29-9-11-30(12-10-29)23(33)24(3)7-4-8-26-24/h5-6,13,26H,4,7-12,14H2,1-3H3,(H,28,31)/t24-/m0/s1.
What are the key properties of 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 455.53 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[4-[(2S)-2-methylpyrrolidine-2-carbonyl]piperazine-1-carbonyl]phenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 24821029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).