1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide

C23H25N7O3 — CID 110160480

About 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide

1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide (PubChem CID 110160480) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
• PubChem CID: 110160480
• Molecular Formula: C23H25N7O3
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.20
• IUPAC Name: 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide
• SMILES: CN(CC(=O)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1)Cc1nc2ccccc2[nH]1
• InChI: InChI=1S/C23H25N7O3/c1-28(12-20-26-16-4-2-3-5-17(16)27-20)13-21(32)29-10-18(19(31)11-29)30-9-7-15-14(22(24)33)6-8-25-23(15)30/h2-9,18-19,31H,10-13H2,1H3,(H2,24,33)(H,26,27)/t18-,19-/m1/s1
• InChIKey: ZUBYQLGZCAICMI-RTBURBONSA-N
• XLogP: 0.89
• TPSA: 133.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?

The IUPAC name of 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide (CID 110160480) is 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide.

What is the SMILES notation for 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?

The canonical SMILES for 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide is CN(CC(=O)N1C[C@@H](O)[C@H](n2ccc3c(C(N)=O)ccnc32)C1)Cc1nc2ccccc2[nH]1.

What is the InChIKey of 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?

The InChIKey is ZUBYQLGZCAICMI-RTBURBONSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-28(12-20-26-16-4-2-3-5-17(16)27-20)13-21(32)29-10-18(19(31)11-29)30-9-7-15-14(22(24)33)6-8-25-23(15)30/h2-9,18-19,31H,10-13H2,1H3,(H2,24,33)(H,26,27)/t18-,19-/m1/s1.

What are the key properties of 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide?

1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-1-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]acetyl]-4-hydroxypyrrolidin-3-yl]pyrrolo[2,3-b]pyridine-4-carboxamide is sourced from PubChem (CID 110160480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).