2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

C24H27F2N5O2 — CID 71555188

About 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 71555188) has the molecular formula C24H27F2N5O2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
• PubChem CID: 71555188
• Molecular Formula: C24H27F2N5O2
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.21
• IUPAC Name: 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one
• SMILES: CCCOCc1cnn(C)c1-c1cc2c(cn1)C(=O)N([C@H](CN)Cc1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C24H27F2N5O2/c1-3-4-33-14-17-11-29-30(2)23(17)22-8-16-13-31(24(32)21(16)12-28-22)20(10-27)7-15-5-18(25)9-19(26)6-15/h5-6,8-9,11-12,20H,3-4,7,10,13-14,27H2,1-2H3/t20-/m0/s1
• InChIKey: YJVPNJVSPPIHMV-FQEVSTJZSA-N
• XLogP: 3.21
• TPSA: 86.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The IUPAC name of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one (CID 71555188) is 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one.

What is the SMILES notation for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The canonical SMILES for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is CCCOCc1cnn(C)c1-c1cc2c(cn1)C(=O)N([C@H](CN)Cc1cc(F)cc(F)c1)C2.

What is the InChIKey of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

The InChIKey is YJVPNJVSPPIHMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27F2N5O2/c1-3-4-33-14-17-11-29-30(2)23(17)22-8-16-13-31(24(32)21(16)12-28-22)20(10-27)7-15-5-18(25)9-19(26)6-15/h5-6,8-9,11-12,20H,3-4,7,10,13-14,27H2,1-2H3/t20-/m0/s1.

What are the key properties of 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one?

2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 455.51 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-amino-3-(3,5-difluorophenyl)propan-2-yl]-6-[1-methyl-4-(propoxymethyl)pyrazol-5-yl]-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71555188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).