N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide

C34H29N9O3 — CID 178064039

About N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide

N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide (PubChem CID 178064039) has the molecular formula C34H29N9O3 and a molecular weight of 611.67 g/mol. Its IUPAC name is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide
• PubChem CID: 178064039
• Molecular Formula: C34H29N9O3
• Molecular Weight: 611.67 g/mol
• Exact Mass: 611.24
• IUPAC Name: N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide
• SMILES: Nc1ncccc1-c1nc2c(C3CCN3)cc(-n3cccn3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(O)c(C=O)c1
• InChI: InChI=1S/C34H29N9O3/c35-31-24(3-1-11-37-31)32-41-30-25(26-10-13-36-26)17-29(42-14-2-12-38-42)40-33(30)43(32)22-6-7-23-19(16-22)4-8-27(23)39-34(46)20-5-9-28(45)21(15-20)18-44/h1-3,5-7,9,11-12,14-18,26-27,36,45H,4,8,10,13H2,(H2,35,37)(H,39,46)/t26?,27-/m0/s1
• InChIKey: VJUPSLPDPYTCOW-GEVKEYJPSA-N
• XLogP: 4.22
• TPSA: 165.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.67
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide?

The IUPAC name of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide (CID 178064039) is N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide.

What is the SMILES notation for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide?

The canonical SMILES for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide is Nc1ncccc1-c1nc2c(C3CCN3)cc(-n3cccn3)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(O)c(C=O)c1.

What is the InChIKey of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide?

The InChIKey is VJUPSLPDPYTCOW-GEVKEYJPSA-N. The full InChI is InChI=1S/C34H29N9O3/c35-31-24(3-1-11-37-31)32-41-30-25(26-10-13-36-26)17-29(42-14-2-12-38-42)40-33(30)43(32)22-6-7-23-19(16-22)4-8-27(23)39-34(46)20-5-9-28(45)21(15-20)18-44/h1-3,5-7,9,11-12,14-18,26-27,36,45H,4,8,10,13H2,(H2,35,37)(H,39,46)/t26?,27-/m0/s1.

What are the key properties of N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide?

N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide has a molecular weight of 611.67 g/mol, XLogP of 4.22, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-5-[2-(2-amino-3-pyridinyl)-7-(azetidin-2-yl)-5-pyrazol-1-ylimidazo[4,5-b]pyridin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-formyl-4-hydroxybenzamide is sourced from PubChem (CID 178064039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).