tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate

C32H36BrF3N8O2 — CID 87723596

IUPACtert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4c(N5CCN(Cc6ccc(C(F)(F)F)nc6)CC5)c(Br)ncc4[nH]3)cc2)CC1
InChIInChI=1S/C32H36BrF3N8O2/c1-31(2,3)46-30(45)44-16-14-42(15-17-44)23-7-5-22(6-8-23)29-39-24-19-38-28(33)27(26(24)40-29)43-12-10-41(11-13-43)20-21-4-9-25(37-18-21)32(34,35)36/h4-9,18-19H,10-17,20H2,1-3H3,(H,39,40)
InChIKeyZUWXQMVFIJZXJY-UHFFFAOYSA-N
MW701.59 g/mol
LogP6.18
Rot. Bonds5

About tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate (PubChem CID 87723596) has the molecular formula C32H36BrF3N8O2 and a molecular weight of 701.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate
PubChem CID87723596
Molecular FormulaC32H36BrF3N8O2
Molecular Weight701.59 g/mol
Exact Mass700.21
IUPAC Nametert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4c(N5CCN(Cc6ccc(C(F)(F)F)nc6)CC5)c(Br)ncc4[nH]3)cc2)CC1
InChIInChI=1S/C32H36BrF3N8O2/c1-31(2,3)46-30(45)44-16-14-42(15-17-44)23-7-5-22(6-8-23)29-39-24-19-38-28(33)27(26(24)40-29)43-12-10-41(11-13-43)20-21-4-9-25(37-18-21)32(34,35)36/h4-9,18-19H,10-17,20H2,1-3H3,(H,39,40)
InChIKeyZUWXQMVFIJZXJY-UHFFFAOYSA-N
XLogP6.18
TPSA93.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.59
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate (CID 87723596) is tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3nc4c(N5CCN(Cc6ccc(C(F)(F)F)nc6)CC5)c(Br)ncc4[nH]3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is ZUWXQMVFIJZXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36BrF3N8O2/c1-31(2,3)46-30(45)44-16-14-42(15-17-44)23-7-5-22(6-8-23)29-39-24-19-38-28(33)27(26(24)40-29)43-12-10-41(11-13-43)20-21-4-9-25(37-18-21)32(34,35)36/h4-9,18-19H,10-17,20H2,1-3H3,(H,39,40).
What are the key properties of tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 701.59 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 87723596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).