4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

C23H27FN8O — CID 157026899

About 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one

4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 157026899) has the molecular formula C23H27FN8O and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 157026899
• Molecular Formula: C23H27FN8O
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.23
• IUPAC Name: 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CC[C@@H](N)c1nc(N(C)C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](CF)CC4)n1)C2=O
• InChI: InChI=1S/C23H27FN8O/c1-4-16(25)21-15-12-31(23(33)14(15)10-20(27-21)30(2)3)18-7-5-6-17(26-18)22-29-28-19-9-8-13(11-24)32(19)22/h5-7,10,13,16H,4,8-9,11-12,25H2,1-3H3/t13-,16-/m1/s1
• InChIKey: BHFRZVOBWHKGQO-CZUORRHYSA-N
• XLogP: 2.83
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The IUPAC name of 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 157026899) is 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one.

What is the SMILES notation for 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The canonical SMILES for 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is CC[C@@H](N)c1nc(N(C)C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](CF)CC4)n1)C2=O.

What is the InChIKey of 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

The InChIKey is BHFRZVOBWHKGQO-CZUORRHYSA-N. The full InChI is InChI=1S/C23H27FN8O/c1-4-16(25)21-15-12-31(23(33)14(15)10-20(27-21)30(2)3)18-7-5-6-17(26-18)22-29-28-19-9-8-13(11-24)32(19)22/h5-7,10,13,16H,4,8-9,11-12,25H2,1-3H3/t13-,16-/m1/s1.

What are the key properties of 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one?

4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 450.52 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-aminopropyl]-6-(dimethylamino)-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 157026899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).