N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

C29H34FN5O4 — CID 156906114

About N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (PubChem CID 156906114) has the molecular formula C29H34FN5O4 and a molecular weight of 535.62 g/mol. Its IUPAC name is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
• PubChem CID: 156906114
• Molecular Formula: C29H34FN5O4
• Molecular Weight: 535.62 g/mol
• Exact Mass: 535.26
• IUPAC Name: N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide
• SMILES: CC1CC(Oc2ccc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)C#N)cc2)C(=O)NN1
• InChI: InChI=1S/C29H34FN5O4/c1-17-14-24(27(37)34-33-17)39-22-10-8-19(9-11-22)26(36)32-18(2)28(38)35-23(20-6-5-7-21(30)15-20)12-13-25(35)29(3,4)16-31/h5-11,15,17-18,23-25,33H,12-14H2,1-4H3,(H,32,36)(H,34,37)/t17?,18-,23+,24?,25-/m1/s1
• InChIKey: HBJWFIVFPBVOAZ-GFRRTOLXSA-N
• XLogP: 3.39
• TPSA: 123.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The IUPAC name of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide (CID 156906114) is N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide.

What is the SMILES notation for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The canonical SMILES for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is CC1CC(Oc2ccc(C(=O)N[C@H](C)C(=O)N3[C@H](c4cccc(F)c4)CC[C@@H]3C(C)(C)C#N)cc2)C(=O)NN1.

What is the InChIKey of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

The InChIKey is HBJWFIVFPBVOAZ-GFRRTOLXSA-N. The full InChI is InChI=1S/C29H34FN5O4/c1-17-14-24(27(37)34-33-17)39-22-10-8-19(9-11-22)26(36)32-18(2)28(38)35-23(20-6-5-7-21(30)15-20)12-13-25(35)29(3,4)16-31/h5-11,15,17-18,23-25,33H,12-14H2,1-4H3,(H,32,36)(H,34,37)/t17?,18-,23+,24?,25-/m1/s1.

What are the key properties of N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide?

N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide has a molecular weight of 535.62 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(2R,5S)-2-(2-cyanopropan-2-yl)-5-(3-fluorophenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-4-(6-methyl-3-oxodiazinan-4-yl)oxybenzamide is sourced from PubChem (CID 156906114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).