tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate

C35H42F2N8O4 — CID 171629422

About tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate (PubChem CID 171629422) has the molecular formula C35H42F2N8O4 and a molecular weight of 676.77 g/mol. Its IUPAC name is tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate
• PubChem CID: 171629422
• Molecular Formula: C35H42F2N8O4
• Molecular Weight: 676.77 g/mol
• Exact Mass: 676.33
• IUPAC Name: tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate
• SMILES: Cc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1cc(F)c(N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)c(F)c1
• InChI: InChI=1S/C35H42F2N8O4/c1-21-39-28-9-8-27(22-10-11-38-29(16-22)41-32(46)48-34(2,3)4)40-31(28)45(21)23-17-25(36)30(26(37)18-23)43-14-12-42(13-15-43)24-19-44(20-24)33(47)49-35(5,6)7/h8-11,16-18,24H,12-15,19-20H2,1-7H3,(H,38,41,46)
• InChIKey: WGFVAJHXGLOKAH-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 117.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.77
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate (CID 171629422) is tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate is Cc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1cc(F)c(N2CCN(C3CN(C(=O)OC(C)(C)C)C3)CC2)c(F)c1.

What is the InChIKey of tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate?

The InChIKey is WGFVAJHXGLOKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F2N8O4/c1-21-39-28-9-8-27(22-10-11-38-29(16-22)41-32(46)48-34(2,3)4)40-31(28)45(21)23-17-25(36)30(26(37)18-23)43-14-12-42(13-15-43)24-19-44(20-24)33(47)49-35(5,6)7/h8-11,16-18,24H,12-15,19-20H2,1-7H3,(H,38,41,46).

What are the key properties of tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate?

tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate has a molecular weight of 676.77 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 171629422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).