3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide

C31H30ClFN4O3 — CID 69147116

About 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide

3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide (PubChem CID 69147116) has the molecular formula C31H30ClFN4O3 and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide.

Molecular Properties

• Compound Name: 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide
• PubChem CID: 69147116
• Molecular Formula: C31H30ClFN4O3
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.20
• IUPAC Name: 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide
• SMILES: CC(=O)Nc1cccc(C(=O)N[C@@H](CCN2CC3=CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)c1
• InChI: InChI=1S/C31H30ClFN4O3/c1-20(38)34-25-10-5-9-22(15-25)30(39)35-28(21-7-3-2-4-8-21)13-14-36-16-23-18-37(19-24(23)17-36)31(40)29-26(32)11-6-12-27(29)33/h2-12,15,18,24,28H,13-14,16-17,19H2,1H3,(H,34,38)(H,35,39)/t24?,28-/m0/s1
• InChIKey: AJPFPTFTNRKPSQ-AZKKKJBWSA-N
• XLogP: 5.27
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?

The IUPAC name of 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide (CID 69147116) is 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide.

What is the SMILES notation for 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?

The canonical SMILES for 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide is CC(=O)Nc1cccc(C(=O)N[C@@H](CCN2CC3=CN(C(=O)c4c(F)cccc4Cl)CC3C2)c2ccccc2)c1.

What is the InChIKey of 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?

The InChIKey is AJPFPTFTNRKPSQ-AZKKKJBWSA-N. The full InChI is InChI=1S/C31H30ClFN4O3/c1-20(38)34-25-10-5-9-22(15-25)30(39)35-28(21-7-3-2-4-8-21)13-14-36-16-23-18-37(19-24(23)17-36)31(40)29-26(32)11-6-12-27(29)33/h2-12,15,18,24,28H,13-14,16-17,19H2,1H3,(H,34,38)(H,35,39)/t24?,28-/m0/s1.

What are the key properties of 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide?

3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide has a molecular weight of 561.06 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetamido-N-[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]benzamide is sourced from PubChem (CID 69147116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).