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

C29H35FN4O4 — CID 138494431

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

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (PubChem CID 138494431) has the molecular formula C29H35FN4O4 and a molecular weight of 522.62 g/mol. Its IUPAC name is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• PubChem CID: 138494431
• Molecular Formula: C29H35FN4O4
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
• SMILES: Cc1cc(Cc2ccc(C(=O)NCC(O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)O)cc2C)c(=O)[nH]n1
• InChI: InChI=1S/C29H35FN4O4/c1-17-12-21(9-8-19(17)14-22-13-18(2)32-33-28(22)37)27(36)31-16-26(35)34-24(10-11-25(34)29(3,4)38)20-6-5-7-23(30)15-20/h5-9,12-13,15,24-26,35,38H,10-11,14,16H2,1-4H3,(H,31,36)(H,33,37)/t24-,25+,26?/m0/s1
• InChIKey: ZMXDDYNWRFIHNN-LHJLODMPSA-N
• XLogP: 3.14
• TPSA: 118.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The IUPAC name of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide (CID 138494431) is N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide.

What is the SMILES notation for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The canonical SMILES for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is Cc1cc(Cc2ccc(C(=O)NCC(O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)O)cc2C)c(=O)[nH]n1.

What is the InChIKey of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

The InChIKey is ZMXDDYNWRFIHNN-LHJLODMPSA-N. The full InChI is InChI=1S/C29H35FN4O4/c1-17-12-21(9-8-19(17)14-22-13-18(2)32-33-28(22)37)27(36)31-16-26(35)34-24(10-11-25(34)29(3,4)38)20-6-5-7-23(30)15-20/h5-9,12-13,15,24-26,35,38H,10-11,14,16H2,1-4H3,(H,31,36)(H,33,37)/t24-,25+,26?/m0/s1.

What are the key properties of N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide?

N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide has a molecular weight of 522.62 g/mol, XLogP of 3.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-hydroxyethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide is sourced from PubChem (CID 138494431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).