2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide

C31H27ClFN5O3 — CID 90016517

About 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide

2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide (PubChem CID 90016517) has the molecular formula C31H27ClFN5O3 and a molecular weight of 572.04 g/mol. Its IUPAC name is 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide
• PubChem CID: 90016517
• Molecular Formula: C31H27ClFN5O3
• Molecular Weight: 572.04 g/mol
• Exact Mass: 571.18
• IUPAC Name: 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide
• SMILES: CNC(=O)Cc1cc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)cn1
• InChI: InChI=1S/C31H27ClFN5O3/c1-17(2)37-25(21-12-20(13-27(39)35-3)36-16-26(21)41-4)14-22-30(37)29(19-10-8-18(15-34)9-11-19)38(31(22)40)24-7-5-6-23(32)28(24)33/h5-12,14,16-17,29H,13H2,1-4H3,(H,35,39)
• InChIKey: KCTRKWJYYSKEQI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 100.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.04
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide?

The IUPAC name of 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide (CID 90016517) is 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide?

The canonical SMILES for 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide is CNC(=O)Cc1cc(-c2cc3c(n2C(C)C)C(c2ccc(C#N)cc2)N(c2cccc(Cl)c2F)C3=O)c(OC)cn1.

What is the InChIKey of 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide?

The InChIKey is KCTRKWJYYSKEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClFN5O3/c1-17(2)37-25(21-12-20(13-27(39)35-3)36-16-26(21)41-4)14-22-30(37)29(19-10-8-18(15-34)9-11-19)38(31(22)40)24-7-5-6-23(32)28(24)33/h5-12,14,16-17,29H,13H2,1-4H3,(H,35,39).

What are the key properties of 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide?

2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide has a molecular weight of 572.04 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-(3-chloro-2-fluorophenyl)-6-(4-cyanophenyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-2-yl]-5-methoxy-2-pyridinyl]-N-methylacetamide is sourced from PubChem (CID 90016517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).