6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide

C27H29N7O3 — CID 165172947

About 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide

6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 165172947) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 165172947
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
• SMILES: CC(=O)N1CC1n1cc(-c2ccc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3c2)cn1
• InChI: InChI=1S/C27H29N7O3/c1-18(35)33-17-26(33)34-14-22(10-29-34)21-6-7-25-30-24(16-32(25)13-21)27(37)28-11-23(36)15-31-9-8-19-4-2-3-5-20(19)12-31/h2-7,10,13-14,16,23,26,36H,8-9,11-12,15,17H2,1H3,(H,28,37)/t23-,26?,33?/m0/s1
• InChIKey: KVIWDPJGQWHULH-JDLFAPDNSA-N
• XLogP: 1.71
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 165172947) is 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide is CC(=O)N1CC1n1cc(-c2ccc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3c2)cn1.

What is the InChIKey of 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is KVIWDPJGQWHULH-JDLFAPDNSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-18(35)33-17-26(33)34-14-22(10-29-34)21-6-7-25-30-24(16-32(25)13-21)27(37)28-11-23(36)15-31-9-8-19-4-2-3-5-20(19)12-31/h2-7,10,13-14,16,23,26,36H,8-9,11-12,15,17H2,1H3,(H,28,37)/t23-,26?,33?/m0/s1.

What are the key properties of 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 499.58 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-acetylaziridin-2-yl)pyrazol-4-yl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 165172947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).