1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide

C45H50N16O2 — CID 154991547

About 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide

1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide (PubChem CID 154991547) has the molecular formula C45H50N16O2 and a molecular weight of 847.00 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide
• PubChem CID: 154991547
• Molecular Formula: C45H50N16O2
• Molecular Weight: 847.00 g/mol
• Exact Mass: 846.43
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide
• SMILES: CC(C)n1cnnc1-c1cc(CC(C)n2cnnc2-c2cccc(NC(=O)c3cc4c(ccn4C4CCN(C)C4)cn3)n2)cc(NC(=O)c2cc3c(ccn3CCN(C)C)cn2)n1
• InChI: InChI=1S/C45H50N16O2/c1-28(2)60-26-48-55-43(60)35-19-30(20-41(51-35)53-45(63)36-21-38-31(23-46-36)10-14-58(38)17-16-56(4)5)18-29(3)61-27-49-54-42(61)34-8-7-9-40(50-34)52-44(62)37-22-39-32(24-47-37)11-15-59(39)33-12-13-57(6)25-33/h7-11,14-15,19-24,26-29,33H,12-13,16-18,25H2,1-6H3,(H,50,52,62)(H,51,53,63)
• InChIKey: UHYWAGVEKFNGDX-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 187.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.00
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?

The IUPAC name of 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide (CID 154991547) is 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide.

What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide is CC(C)n1cnnc1-c1cc(CC(C)n2cnnc2-c2cccc(NC(=O)c3cc4c(ccn4C4CCN(C)C4)cn3)n2)cc(NC(=O)c2cc3c(ccn3CCN(C)C)cn2)n1.

What is the InChIKey of 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?

The InChIKey is UHYWAGVEKFNGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50N16O2/c1-28(2)60-26-48-55-43(60)35-19-30(20-41(51-35)53-45(63)36-21-38-31(23-46-36)10-14-58(38)17-16-56(4)5)18-29(3)61-27-49-54-42(61)34-8-7-9-40(50-34)52-44(62)37-22-39-32(24-47-37)11-15-59(39)33-12-13-57(6)25-33/h7-11,14-15,19-24,26-29,33H,12-13,16-18,25H2,1-6H3,(H,50,52,62)(H,51,53,63).

What are the key properties of 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide?

1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide has a molecular weight of 847.00 g/mol, XLogP of 6.02, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-N-[4-[2-[3-[6-[[1-(1-methylpyrrolidin-3-yl)pyrrolo[3,2-c]pyridine-6-carbonyl]amino]-2-pyridinyl]-1,2,4-triazol-4-yl]propyl]-6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrrolo[3,2-c]pyridine-6-carboxamide is sourced from PubChem (CID 154991547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).