N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane

C31H35F2N5O4 — CID 145446738

About N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane

N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane (PubChem CID 145446738) has the molecular formula C31H35F2N5O4 and a molecular weight of 579.65 g/mol. Its IUPAC name is N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane
• PubChem CID: 145446738
• Molecular Formula: C31H35F2N5O4
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane
• SMILES: CC.Cc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(c4cccc(F)c4)CCC3C(C)(C)C#N)cc2F)c(=O)[nH]n1
• InChI: InChI=1S/C29H29F2N5O4.C2H6/c1-16-12-24(27(38)35-34-16)40-23-10-8-19(14-21(23)31)26(37)33-17(2)28(39)36-22(18-6-5-7-20(30)13-18)9-11-25(36)29(3,4)15-32;1-2/h5-8,10,12-14,17,22,25H,9,11H2,1-4H3,(H,33,37)(H,35,38);1-2H3/t17-,22?,25?;/m1./s1
• InChIKey: TUBGMGVYFKHYHV-RPWKJZJZSA-N
• XLogP: 5.58
• TPSA: 128.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane?

The IUPAC name of N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane (CID 145446738) is N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane.

What is the SMILES notation for N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane?

The canonical SMILES for N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane is CC.Cc1cc(Oc2ccc(C(=O)N[C@H](C)C(=O)N3C(c4cccc(F)c4)CCC3C(C)(C)C#N)cc2F)c(=O)[nH]n1.

What is the InChIKey of N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane?

The InChIKey is TUBGMGVYFKHYHV-RPWKJZJZSA-N. The full InChI is InChI=1S/C29H29F2N5O4.C2H6/c1-16-12-24(27(38)35-34-16)40-23-10-8-19(14-21(23)31)26(37)33-17(2)28(39)36-22(18-6-5-7-20(30)13-18)9-11-25(36)29(3,4)15-32;1-2/h5-8,10,12-14,17,22,25H,9,11H2,1-4H3,(H,33,37)(H,35,38);1-2H3/t17-,22?,25?;/m1./s1.

What are the key properties of N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane?

N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane has a molecular weight of 579.65 g/mol, XLogP of 5.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide;ethane is sourced from PubChem (CID 145446738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).