N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide

C21H25F2N3O2 — CID 46959330

IUPACN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide
SMILESCC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C1CCCCC1
InChIInChI=1S/C21H25F2N3O2/c1-2-16(24-21(28)14-6-4-3-5-7-14)13-26-20(27)11-10-19(25-26)15-8-9-17(22)18(23)12-15/h8-12,14,16H,2-7,13H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyPWNJANQZTPESEG-INIZCTEOSA-N
MW389.45 g/mol
LogP3.66
Rot. Bonds6

About N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide (PubChem CID 46959330) has the molecular formula C21H25F2N3O2 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide
PubChem CID46959330
Molecular FormulaC21H25F2N3O2
Molecular Weight389.45 g/mol
Exact Mass389.19
IUPAC NameN-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide
SMILESCC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C1CCCCC1
InChIInChI=1S/C21H25F2N3O2/c1-2-16(24-21(28)14-6-4-3-5-7-14)13-26-20(27)11-10-19(25-26)15-8-9-17(22)18(23)12-15/h8-12,14,16H,2-7,13H2,1H3,(H,24,28)/t16-/m0/s1
InChIKeyPWNJANQZTPESEG-INIZCTEOSA-N
XLogP3.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide (CID 46959330) is N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide is CC[C@@H](Cn1nc(-c2ccc(F)c(F)c2)ccc1=O)NC(=O)C1CCCCC1.
What is the InChIKey of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
The InChIKey is PWNJANQZTPESEG-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25F2N3O2/c1-2-16(24-21(28)14-6-4-3-5-7-14)13-26-20(27)11-10-19(25-26)15-8-9-17(22)18(23)12-15/h8-12,14,16H,2-7,13H2,1H3,(H,24,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide?
N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide has a molecular weight of 389.45 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[3-(3,4-difluorophenyl)-6-oxopyridazin-1-yl]butan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 46959330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).