N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

C30H35FN4O3 — CID 134199816

IUPACN-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
SMILESCCC1(CC)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C30H35FN4O3/c1-5-30(6-2)13-12-26(22-8-7-9-25(31)17-22)35(30)27(36)18-32-28(37)23-11-10-21(19(3)14-23)16-24-15-20(4)33-34-29(24)38/h7-11,14-15,17,26H,5-6,12-13,16,18H2,1-4H3,(H,32,37)(H,34,38)/t26-/m0/s1
InChIKeyXREGTUVNJOGJQO-SANMLTNESA-N
MW518.63 g/mol
LogP4.77
Rot. Bonds8

About N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide

N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 134199816) has the molecular formula C30H35FN4O3 and a molecular weight of 518.63 g/mol. Its IUPAC name is N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
PubChem CID134199816
Molecular FormulaC30H35FN4O3
Molecular Weight518.63 g/mol
Exact Mass518.27
IUPAC NameN-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
SMILESCCC1(CC)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1
InChIInChI=1S/C30H35FN4O3/c1-5-30(6-2)13-12-26(22-8-7-9-25(31)17-22)35(30)27(36)18-32-28(37)23-11-10-21(19(3)14-23)16-24-15-20(4)33-34-29(24)38/h7-11,14-15,17,26H,5-6,12-13,16,18H2,1-4H3,(H,32,37)(H,34,38)/t26-/m0/s1
InChIKeyXREGTUVNJOGJQO-SANMLTNESA-N
XLogP4.77
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The IUPAC name of N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 134199816) is N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.
What is the SMILES notation for N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The canonical SMILES for N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is CCC1(CC)CC[C@@H](c2cccc(F)c2)N1C(=O)CNC(=O)c1ccc(Cc2cc(C)n[nH]c2=O)c(C)c1.
What is the InChIKey of N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
The InChIKey is XREGTUVNJOGJQO-SANMLTNESA-N. The full InChI is InChI=1S/C30H35FN4O3/c1-5-30(6-2)13-12-26(22-8-7-9-25(31)17-22)35(30)27(36)18-32-28(37)23-11-10-21(19(3)14-23)16-24-15-20(4)33-34-29(24)38/h7-11,14-15,17,26H,5-6,12-13,16,18H2,1-4H3,(H,32,37)(H,34,38)/t26-/m0/s1.
What are the key properties of N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?
N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 518.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5S)-2,2-diethyl-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 134199816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).