tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate

C24H27BrF2N4O4 — CID 135371595

IUPACtert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncc2ncn(C(=O)OC(C)(C)C)c2c1Br
InChIInChI=1S/C24H27BrF2N4O4/c1-23(2,3)34-21(32)30-16(9-13-7-14(26)10-15(27)8-13)19-18(25)20-17(11-28-19)29-12-31(20)22(33)35-24(4,5)6/h7-8,10-12,16H,9H2,1-6H3,(H,30,32)
InChIKeyZUIGTYXVSLKTLQ-UHFFFAOYSA-N
MW553.40 g/mol
LogP6.06
Rot. Bonds4

About tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate

tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate (PubChem CID 135371595) has the molecular formula C24H27BrF2N4O4 and a molecular weight of 553.40 g/mol. Its IUPAC name is tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate
PubChem CID135371595
Molecular FormulaC24H27BrF2N4O4
Molecular Weight553.40 g/mol
Exact Mass552.12
IUPAC Nametert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncc2ncn(C(=O)OC(C)(C)C)c2c1Br
InChIInChI=1S/C24H27BrF2N4O4/c1-23(2,3)34-21(32)30-16(9-13-7-14(26)10-15(27)8-13)19-18(25)20-17(11-28-19)29-12-31(20)22(33)35-24(4,5)6/h7-8,10-12,16H,9H2,1-6H3,(H,30,32)
InChIKeyZUIGTYXVSLKTLQ-UHFFFAOYSA-N
XLogP6.06
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.40
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate (CID 135371595) is tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)NC(Cc1cc(F)cc(F)c1)c1ncc2ncn(C(=O)OC(C)(C)C)c2c1Br.
What is the InChIKey of tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate?
The InChIKey is ZUIGTYXVSLKTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrF2N4O4/c1-23(2,3)34-21(32)30-16(9-13-7-14(26)10-15(27)8-13)19-18(25)20-17(11-28-19)29-12-31(20)22(33)35-24(4,5)6/h7-8,10-12,16H,9H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate?
tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate has a molecular weight of 553.40 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-bromo-6-[2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazo[4,5-c]pyridine-1-carboxylate is sourced from PubChem (CID 135371595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).