1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea

C31H34FN7O2 — CID 68621112

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCCN(CC)Cc1cc(-c2ccn3c(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)c(F)c4)cnc3c2)ccn1
InChIInChI=1S/C31H34FN7O2/c1-6-38(7-2)19-23-14-20(10-12-33-23)21-11-13-39-26(18-34-29(39)16-21)22-8-9-25(24(32)15-22)35-30(40)36-28-17-27(41-37-28)31(3,4)5/h8-18H,6-7,19H2,1-5H3,(H2,35,36,37,40)
InChIKeyNFKGIXIHLCGGPQ-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.97
Rot. Bonds8

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea (PubChem CID 68621112) has the molecular formula C31H34FN7O2 and a molecular weight of 555.66 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea
PubChem CID68621112
Molecular FormulaC31H34FN7O2
Molecular Weight555.66 g/mol
Exact Mass555.28
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea
SMILESCCN(CC)Cc1cc(-c2ccn3c(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)c(F)c4)cnc3c2)ccn1
InChIInChI=1S/C31H34FN7O2/c1-6-38(7-2)19-23-14-20(10-12-33-23)21-11-13-39-26(18-34-29(39)16-21)22-8-9-25(24(32)15-22)35-30(40)36-28-17-27(41-37-28)31(3,4)5/h8-18H,6-7,19H2,1-5H3,(H2,35,36,37,40)
InChIKeyNFKGIXIHLCGGPQ-UHFFFAOYSA-N
XLogP6.97
TPSA100.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea (CID 68621112) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea is CCN(CC)Cc1cc(-c2ccn3c(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)c(F)c4)cnc3c2)ccn1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea?
The InChIKey is NFKGIXIHLCGGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN7O2/c1-6-38(7-2)19-23-14-20(10-12-33-23)21-11-13-39-26(18-34-29(39)16-21)22-8-9-25(24(32)15-22)35-30(40)36-28-17-27(41-37-28)31(3,4)5/h8-18H,6-7,19H2,1-5H3,(H2,35,36,37,40).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea has a molecular weight of 555.66 g/mol, XLogP of 6.97, 8 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-[4-[7-[2-(diethylaminomethyl)-4-pyridinyl]imidazo[1,2-a]pyridin-3-yl]-2-fluorophenyl]urea is sourced from PubChem (CID 68621112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).