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

C25H31FN8O — CID 157026875

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

4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one (PubChem CID 157026875) has the molecular formula C25H31FN8O and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

Molecular Properties

• Compound Name: 4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
• PubChem CID: 157026875
• Molecular Formula: C25H31FN8O
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.26
• IUPAC Name: 4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one
• SMILES: CC[C@@H](N)c1nc(N(C)C(C)C)cc2c1CN(c1cccc(-c3nnc4n3[C@@H](CF)CC4)n1)C2=O
• InChI: InChI=1S/C25H31FN8O/c1-5-18(27)23-17-13-33(25(35)16(17)11-22(29-23)32(4)14(2)3)20-8-6-7-19(28-20)24-31-30-21-10-9-15(12-26)34(21)24/h6-8,11,14-15,18H,5,9-10,12-13,27H2,1-4H3/t15-,18-/m1/s1
• InChIKey: BOOLBUVKCKKPCC-CRAIPNDOSA-N
• XLogP: 3.61
• TPSA: 106.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one (CID 157026875) is 4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one.

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

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

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

The InChIKey is BOOLBUVKCKKPCC-CRAIPNDOSA-N. The full InChI is InChI=1S/C25H31FN8O/c1-5-18(27)23-17-13-33(25(35)16(17)11-22(29-23)32(4)14(2)3)20-8-6-7-19(28-20)24-31-30-21-10-9-15(12-26)34(21)24/h6-8,11,14-15,18H,5,9-10,12-13,27H2,1-4H3/t15-,18-/m1/s1.

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

4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one has a molecular weight of 478.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-aminopropyl]-2-[6-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl]-2-pyridinyl]-6-[methyl(propan-2-yl)amino]-3H-pyrrolo[3,4-c]pyridin-1-one is sourced from PubChem (CID 157026875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).