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

C28H27F2N5O4 — CID 155132802

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

N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (PubChem CID 155132802) has the molecular formula C28H27F2N5O4 and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
• PubChem CID: 155132802
• Molecular Formula: C28H27F2N5O4
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.20
• IUPAC Name: N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide
• SMILES: Cc1cc(Oc2ccc(C(=O)NCC(=O)N3C(C(C)(C)C#N)CC[C@H]3c3cccc(F)c3)cc2F)c(=O)[nH]n1
• InChI: InChI=1S/C28H27F2N5O4/c1-16-11-23(27(38)34-33-16)39-22-9-7-18(13-20(22)30)26(37)32-14-25(36)35-21(17-5-4-6-19(29)12-17)8-10-24(35)28(2,3)15-31/h4-7,9,11-13,21,24H,8,10,14H2,1-3H3,(H,32,37)(H,34,38)/t21-,24?/m0/s1
• InChIKey: HSKBDRDIDQCYML-XEGCMXMBSA-N
• XLogP: 4.16
• TPSA: 128.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide (CID 155132802) is N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide.

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

The canonical SMILES for N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is Cc1cc(Oc2ccc(C(=O)NCC(=O)N3C(C(C)(C)C#N)CC[C@H]3c3cccc(F)c3)cc2F)c(=O)[nH]n1.

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

The InChIKey is HSKBDRDIDQCYML-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H27F2N5O4/c1-16-11-23(27(38)34-33-16)39-22-9-7-18(13-20(22)30)26(37)32-14-25(36)35-21(17-5-4-6-19(29)12-17)8-10-24(35)28(2,3)15-31/h4-7,9,11-13,21,24H,8,10,14H2,1-3H3,(H,32,37)(H,34,38)/t21-,24?/m0/s1.

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

N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide has a molecular weight of 535.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-fluoro-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)oxy]benzamide is sourced from PubChem (CID 155132802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).