2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C26H28N6O3S — CID 170634921

About 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 170634921) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 170634921
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cc1ncc(NC(=O)CN2CCC[C@@H]2C)cc1NC(=O)c1cnc2[nH]c(-c3csc(CO)c3)cc2c1
• InChI: InChI=1S/C26H28N6O3S/c1-15-4-3-5-32(15)12-24(34)29-20-9-22(16(2)27-11-20)31-26(35)18-6-17-8-23(30-25(17)28-10-18)19-7-21(13-33)36-14-19/h6-11,14-15,33H,3-5,12-13H2,1-2H3,(H,28,30)(H,29,34)(H,31,35)/t15-/m0/s1
• InChIKey: IJCCHRKRZUACPC-HNNXBMFYSA-N
• XLogP: 4.16
• TPSA: 123.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The IUPAC name of 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 170634921) is 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

What is the SMILES notation for 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The canonical SMILES for 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ncc(NC(=O)CN2CCC[C@@H]2C)cc1NC(=O)c1cnc2[nH]c(-c3csc(CO)c3)cc2c1.

What is the InChIKey of 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is IJCCHRKRZUACPC-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-15-4-3-5-32(15)12-24(34)29-20-9-22(16(2)27-11-20)31-26(35)18-6-17-8-23(30-25(17)28-10-18)19-7-21(13-33)36-14-19/h6-11,14-15,33H,3-5,12-13H2,1-2H3,(H,28,30)(H,29,34)(H,31,35)/t15-/m0/s1.

What are the key properties of 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(hydroxymethyl)thiophen-3-yl]-N-[2-methyl-5-[[2-[(2S)-2-methylpyrrolidin-1-yl]acetyl]amino]-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 170634921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).