tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H26ClN5O4 — CID 85473373

IUPACtert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)CC1
InChIInChI=1S/C27H26ClN5O4/c1-27(2,3)37-26(35)33-10-8-16(9-11-33)17-13-21-24(29-15-17)32-23(31-21)19-14-18(6-7-20(19)28)30-25(34)22-5-4-12-36-22/h4-8,12-15H,9-11H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyOSWLVTOHVBTKRX-UHFFFAOYSA-N
MW519.99 g/mol
LogP6.15
Rot. Bonds4

About tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 85473373) has the molecular formula C27H26ClN5O4 and a molecular weight of 519.99 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID85473373
Molecular FormulaC27H26ClN5O4
Molecular Weight519.99 g/mol
Exact Mass519.17
IUPAC Nametert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)CC1
InChIInChI=1S/C27H26ClN5O4/c1-27(2,3)37-26(35)33-10-8-16(9-11-33)17-13-21-24(29-15-17)32-23(31-21)19-14-18(6-7-20(19)28)30-25(34)22-5-4-12-36-22/h4-8,12-15H,9-11H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyOSWLVTOHVBTKRX-UHFFFAOYSA-N
XLogP6.15
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 85473373) is tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cnc3nc(-c4cc(NC(=O)c5ccco5)ccc4Cl)[nH]c3c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is OSWLVTOHVBTKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O4/c1-27(2,3)37-26(35)33-10-8-16(9-11-33)17-13-21-24(29-15-17)32-23(31-21)19-14-18(6-7-20(19)28)30-25(34)22-5-4-12-36-22/h4-8,12-15H,9-11H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 519.99 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-chloro-5-(furan-2-carbonylamino)phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 85473373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).