tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

C41H49F2N9O6 — CID 177222450

About tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 177222450) has the molecular formula C41H49F2N9O6 and a molecular weight of 801.90 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 177222450
• Molecular Formula: C41H49F2N9O6
• Molecular Weight: 801.90 g/mol
• Exact Mass: 801.38
• IUPAC Name: tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate
• SMILES: Cc1c(C(=O)Nc2ccc(CNC(=O)c3ncc4n3CCN(Cc3c(F)cc(C(=O)N(C)C)cc3F)C43COC3)cc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C41H49F2N9O6/c1-25-30(20-46-52(25)29-11-13-49(14-12-29)39(56)58-40(2,3)4)36(53)47-28-9-7-26(8-10-28)19-45-37(54)35-44-21-34-41(23-57-24-41)50(15-16-51(34)35)22-31-32(42)17-27(18-33(31)43)38(55)48(5)6/h7-10,17-18,20-21,29H,11-16,19,22-24H2,1-6H3,(H,45,54)(H,47,53)
• InChIKey: AACBIGSJHBYPIZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 156.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate (CID 177222450) is tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is Cc1c(C(=O)Nc2ccc(CNC(=O)c3ncc4n3CCN(Cc3c(F)cc(C(=O)N(C)C)cc3F)C43COC3)cc2)cnn1C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is AACBIGSJHBYPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2N9O6/c1-25-30(20-46-52(25)29-11-13-49(14-12-29)39(56)58-40(2,3)4)36(53)47-28-9-7-26(8-10-28)19-45-37(54)35-44-21-34-41(23-57-24-41)50(15-16-51(34)35)22-31-32(42)17-27(18-33(31)43)38(55)48(5)6/h7-10,17-18,20-21,29H,11-16,19,22-24H2,1-6H3,(H,45,54)(H,47,53).

What are the key properties of tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[[4-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 801.90 g/mol, XLogP of 4.86, 9 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-[[[7-[[4-(dimethylcarbamoyl)-2,6-difluorophenyl]methyl]spiro[5,6-dihydroimidazo[1,5-a]pyrazine-8,3'-oxetane]-3-carbonyl]amino]methyl]phenyl]carbamoyl]-5-methylpyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 177222450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).