2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride

C21H25ClF3N7O2 — CID 172551837

About 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride

2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride (PubChem CID 172551837) has the molecular formula C21H25ClF3N7O2 and a molecular weight of 499.93 g/mol. Its IUPAC name is 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride
• PubChem CID: 172551837
• Molecular Formula: C21H25ClF3N7O2
• Molecular Weight: 499.93 g/mol
• Exact Mass: 499.17
• IUPAC Name: 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride
• SMILES: CCOc1nc(N2CCN[C@@H](CC(F)F)C2)ncc1C(=O)Nc1cc(F)c2nc(C)cn2c1.Cl
• InChI: InChI=1S/C21H24F3N7O2.ClH/c1-3-33-20-15(8-26-21(29-20)30-5-4-25-13(10-30)7-17(23)24)19(32)28-14-6-16(22)18-27-12(2)9-31(18)11-14;/h6,8-9,11,13,17,25H,3-5,7,10H2,1-2H3,(H,28,32);1H/t13-;/m0./s1
• InChIKey: ZLYOWTUUBNWVTK-ZOWNYOTGSA-N
• XLogP: 3.08
• TPSA: 96.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.93
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride?

The IUPAC name of 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride (CID 172551837) is 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride.

What is the SMILES notation for 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride?

The canonical SMILES for 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride is CCOc1nc(N2CCN[C@@H](CC(F)F)C2)ncc1C(=O)Nc1cc(F)c2nc(C)cn2c1.Cl.

What is the InChIKey of 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride?

The InChIKey is ZLYOWTUUBNWVTK-ZOWNYOTGSA-N. The full InChI is InChI=1S/C21H24F3N7O2.ClH/c1-3-33-20-15(8-26-21(29-20)30-5-4-25-13(10-30)7-17(23)24)19(32)28-14-6-16(22)18-27-12(2)9-31(18)11-14;/h6,8-9,11,13,17,25H,3-5,7,10H2,1-2H3,(H,28,32);1H/t13-;/m0./s1.

What are the key properties of 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride?

2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride has a molecular weight of 499.93 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(2,2-difluoroethyl)piperazin-1-yl]-4-ethoxy-N-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)pyrimidine-5-carboxamide;hydrochloride is sourced from PubChem (CID 172551837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).