2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C19H23BrN6O3S — CID 167139767

About 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 167139767) has the molecular formula C19H23BrN6O3S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 167139767
• Molecular Formula: C19H23BrN6O3S
• Molecular Weight: 495.40 g/mol
• Exact Mass: 494.07
• IUPAC Name: 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: COC1CCN(CC(=O)NC2=CNC(C)C(NC(=O)c3cnn4cc(Br)sc34)=C2)C1
• InChI: InChI=1S/C19H23BrN6O3S/c1-11-15(24-18(28)14-7-22-26-9-16(20)30-19(14)26)5-12(6-21-11)23-17(27)10-25-4-3-13(8-25)29-2/h5-7,9,11,13,21H,3-4,8,10H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: VNOCPOWGCIHAPQ-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.40
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 167139767) is 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is COC1CCN(CC(=O)NC2=CNC(C)C(NC(=O)c3cnn4cc(Br)sc34)=C2)C1.

What is the InChIKey of 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is VNOCPOWGCIHAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN6O3S/c1-11-15(24-18(28)14-7-22-26-9-16(20)30-19(14)26)5-12(6-21-11)23-17(27)10-25-4-3-13(8-25)29-2/h5-7,9,11,13,21H,3-4,8,10H2,1-2H3,(H,23,27)(H,24,28).

What are the key properties of 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 495.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[5-[[2-(3-methoxypyrrolidin-1-yl)acetyl]amino]-2-methyl-1,2-dihydropyridin-3-yl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 167139767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).