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

C32H37F2N7O4 — CID 171629382

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

tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171629382) has the molecular formula C32H37F2N7O4 and a molecular weight of 621.69 g/mol. Its IUPAC name is tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 171629382
• Molecular Formula: C32H37F2N7O4
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.29
• IUPAC Name: tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate
• SMILES: Cc1nc2ccc(-c3ccnc(NC(=O)OC(C)(C)C)c3)nc2n1-c1cc(F)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1
• InChI: InChI=1S/C32H37F2N7O4/c1-19-36-25-9-8-24(20-10-11-35-26(16-20)38-29(42)44-31(2,3)4)37-28(25)41(19)21-17-22(33)27(23(34)18-21)39-12-14-40(15-13-39)30(43)45-32(5,6)7/h8-11,16-18H,12-15H2,1-7H3,(H,35,38,42)
• InChIKey: LRDOWAMWAFMUSL-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate (CID 171629382) is tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate.

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

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

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

The InChIKey is LRDOWAMWAFMUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F2N7O4/c1-19-36-25-9-8-24(20-10-11-35-26(16-20)38-29(42)44-31(2,3)4)37-28(25)41(19)21-17-22(33)27(23(34)18-21)39-12-14-40(15-13-39)30(43)45-32(5,6)7/h8-11,16-18H,12-15H2,1-7H3,(H,35,38,42).

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

tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 621.69 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2,6-difluoro-4-[2-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]imidazo[4,5-b]pyridin-3-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171629382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).