tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate

C36H43F2N7O7S — CID 175885010

About tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 175885010) has the molecular formula C36H43F2N7O7S and a molecular weight of 755.85 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 175885010
• Molecular Formula: C36H43F2N7O7S
• Molecular Weight: 755.85 g/mol
• Exact Mass: 755.29
• IUPAC Name: tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate
• SMILES: CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1S(=O)(=O)N1CCN(C(=O)C2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C36H43F2N7O7S/c1-6-23-21-24(41-31-32-40-22-26(45(32)16-13-39-31)25-8-9-27(51-5)30(38)29(25)37)7-10-28(23)53(49,50)44-19-17-42(18-20-44)33(46)36(48)11-14-43(15-12-36)34(47)52-35(2,3)4/h7-10,13,16,21-22,48H,6,11-12,14-15,17-20H2,1-5H3,(H,39,41)
• InChIKey: FDQKRMUOCHFYEI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 158.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.85
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate (CID 175885010) is tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate is CCc1cc(Nc2nccn3c(-c4ccc(OC)c(F)c4F)cnc23)ccc1S(=O)(=O)N1CCN(C(=O)C2(O)CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate?

The InChIKey is FDQKRMUOCHFYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F2N7O7S/c1-6-23-21-24(41-31-32-40-22-26(45(32)16-13-39-31)25-8-9-27(51-5)30(38)29(25)37)7-10-28(23)53(49,50)44-19-17-42(18-20-44)33(46)36(48)11-14-43(15-12-36)34(47)52-35(2,3)4/h7-10,13,16,21-22,48H,6,11-12,14-15,17-20H2,1-5H3,(H,39,41).

What are the key properties of tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate?

tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 755.85 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylphenyl]sulfonylpiperazine-1-carbonyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 175885010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).