tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide

C30H37F2N7O5 — CID 175846003

About tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide

tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide (PubChem CID 175846003) has the molecular formula C30H37F2N7O5 and a molecular weight of 613.67 g/mol. Its IUPAC name is tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide
• PubChem CID: 175846003
• Molecular Formula: C30H37F2N7O5
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.28
• IUPAC Name: tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N1CC(C=O)C1.Cc1nc2c(F)cc(NC(=O)c3cnc(N4CC(CN5CC[C@@H](F)C5)C4)cn3)cc2o1
• InChI: InChI=1S/C21H22F2N6O2.C9H15NO3/c1-12-26-20-16(23)4-15(5-18(20)31-12)27-21(30)17-6-25-19(7-24-17)29-9-13(10-29)8-28-3-2-14(22)11-28;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h4-7,13-14H,2-3,8-11H2,1H3,(H,27,30);6-7H,4-5H2,1-3H3/t14-;/m1./s1
• InChIKey: AEOCDJWYPBUPRU-PFEQFJNWSA-N
• XLogP: 3.85
• TPSA: 134.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

The IUPAC name of tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide (CID 175846003) is tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide.

What is the SMILES notation for tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

The canonical SMILES for tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide is CC(C)(C)OC(=O)N1CC(C=O)C1.Cc1nc2c(F)cc(NC(=O)c3cnc(N4CC(CN5CC[C@@H](F)C5)C4)cn3)cc2o1.

What is the InChIKey of tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

The InChIKey is AEOCDJWYPBUPRU-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H22F2N6O2.C9H15NO3/c1-12-26-20-16(23)4-15(5-18(20)31-12)27-21(30)17-6-25-19(7-24-17)29-9-13(10-29)8-28-3-2-14(22)11-28;1-9(2,3)13-8(12)10-4-7(5-10)6-11/h4-7,13-14H,2-3,8-11H2,1H3,(H,27,30);6-7H,4-5H2,1-3H3/t14-;/m1./s1.

What are the key properties of tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide?

tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide has a molecular weight of 613.67 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-formylazetidine-1-carboxylate;N-(4-fluoro-2-methyl-1,3-benzoxazol-6-yl)-5-[3-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]azetidin-1-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 175846003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).