1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride

C29H28ClFN6O3 — CID 86634308

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccnc(CCC=O)c5)ccn34)cc2F)no1.Cl
InChIInChI=1S/C29H27FN6O3.ClH/c1-29(2,3)25-16-26(35-39-25)34-28(38)33-23-7-6-20(14-22(23)30)24-17-32-27-15-19(9-11-36(24)27)18-8-10-31-21(13-18)5-4-12-37;/h6-17H,4-5H2,1-3H3,(H2,33,34,35,38);1H
InChIKeyUYXKDZJCTRGAOW-UHFFFAOYSA-N
MW563.03 g/mol
LogP6.69
Rot. Bonds7

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride (PubChem CID 86634308) has the molecular formula C29H28ClFN6O3 and a molecular weight of 563.03 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride
PubChem CID86634308
Molecular FormulaC29H28ClFN6O3
Molecular Weight563.03 g/mol
Exact Mass562.19
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccnc(CCC=O)c5)ccn34)cc2F)no1.Cl
InChIInChI=1S/C29H27FN6O3.ClH/c1-29(2,3)25-16-26(35-39-25)34-28(38)33-23-7-6-20(14-22(23)30)24-17-32-27-15-19(9-11-36(24)27)18-8-10-31-21(13-18)5-4-12-37;/h6-17H,4-5H2,1-3H3,(H2,33,34,35,38);1H
InChIKeyUYXKDZJCTRGAOW-UHFFFAOYSA-N
XLogP6.69
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.03
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride (CID 86634308) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cnc4cc(-c5ccnc(CCC=O)c5)ccn34)cc2F)no1.Cl.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride?
The InChIKey is UYXKDZJCTRGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3.ClH/c1-29(2,3)25-16-26(35-39-25)34-28(38)33-23-7-6-20(14-22(23)30)24-17-32-27-15-19(9-11-36(24)27)18-8-10-31-21(13-18)5-4-12-37;/h6-17H,4-5H2,1-3H3,(H2,33,34,35,38);1H.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride has a molecular weight of 563.03 g/mol, XLogP of 6.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-fluoro-4-[7-[2-(3-oxopropyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 86634308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).