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

C21H17ClFN5O4 — CID 85471525

IUPACpropan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C21H17ClFN5O4/c1-10(2)31-21(30)26-12-8-15-19(24-9-12)28-18(27-15)13-7-11(3-4-14(13)22)25-20(29)16-5-6-17(23)32-16/h3-10H,1-2H3,(H,25,29)(H,26,30)(H,24,27,28)
InChIKeyDIALICVUXHPHKG-UHFFFAOYSA-N
MW457.85 g/mol
LogP5.22
Rot. Bonds5

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

propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate (PubChem CID 85471525) has the molecular formula C21H17ClFN5O4 and a molecular weight of 457.85 g/mol. Its IUPAC name is propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate
PubChem CID85471525
Molecular FormulaC21H17ClFN5O4
Molecular Weight457.85 g/mol
Exact Mass457.10
IUPAC Namepropan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1
InChIInChI=1S/C21H17ClFN5O4/c1-10(2)31-21(30)26-12-8-15-19(24-9-12)28-18(27-15)13-7-11(3-4-14(13)22)25-20(29)16-5-6-17(23)32-16/h3-10H,1-2H3,(H,25,29)(H,26,30)(H,24,27,28)
InChIKeyDIALICVUXHPHKG-UHFFFAOYSA-N
XLogP5.22
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.85
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate (CID 85471525) is propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate is CC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)c4ccc(F)o4)ccc3Cl)[nH]c2c1.
What is the InChIKey of propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
The InChIKey is DIALICVUXHPHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O4/c1-10(2)31-21(30)26-12-8-15-19(24-9-12)28-18(27-15)13-7-11(3-4-14(13)22)25-20(29)16-5-6-17(23)32-16/h3-10H,1-2H3,(H,25,29)(H,26,30)(H,24,27,28).
What are the key properties of propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate?
propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate has a molecular weight of 457.85 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[2-chloro-5-[(5-fluorofuran-2-carbonyl)amino]phenyl]-1H-imidazo[4,5-b]pyridin-6-yl]carbamate is sourced from PubChem (CID 85471525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).