tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate

C25H24ClFN6O5 — CID 85472055

IUPACtert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C25H24ClFN6O5/c1-25(2,3)38-24(36)28-9-8-20(34)30-14-11-17-22(29-12-14)33-21(32-17)15-10-13(4-5-16(15)26)31-23(35)18-6-7-19(27)37-18/h4-7,10-12H,8-9H2,1-3H3,(H,28,36)(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyLUWAPYYTVBNPQD-UHFFFAOYSA-N
MW542.96 g/mol
LogP5.12
Rot. Bonds7

About tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate (PubChem CID 85472055) has the molecular formula C25H24ClFN6O5 and a molecular weight of 542.96 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
PubChem CID85472055
Molecular FormulaC25H24ClFN6O5
Molecular Weight542.96 g/mol
Exact Mass542.15
IUPAC Nametert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C25H24ClFN6O5/c1-25(2,3)38-24(36)28-9-8-20(34)30-14-11-17-22(29-12-14)33-21(32-17)15-10-13(4-5-16(15)26)31-23(35)18-6-7-19(27)37-18/h4-7,10-12H,8-9H2,1-3H3,(H,28,36)(H,30,34)(H,31,35)(H,29,32,33)
InChIKeyLUWAPYYTVBNPQD-UHFFFAOYSA-N
XLogP5.12
TPSA151.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.96
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate (CID 85472055) is tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1.
What is the InChIKey of tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
The InChIKey is LUWAPYYTVBNPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O5/c1-25(2,3)38-24(36)28-9-8-20(34)30-14-11-17-22(29-12-14)33-21(32-17)15-10-13(4-5-16(15)26)31-23(35)18-6-7-19(27)37-18/h4-7,10-12H,8-9H2,1-3H3,(H,28,36)(H,30,34)(H,31,35)(H,29,32,33).
What are the key properties of tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate has a molecular weight of 542.96 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 85472055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).