1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea

C30H34FN5O2 — CID 163409051

IUPAC1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H34FN5O2/c1-3-27-29(34-30(38)32-17-21-6-10-25(31)11-7-21)36-19-24(16-20(2)28(36)33-27)23-8-4-22(5-9-23)18-35-14-12-26(37)13-15-35/h4-11,16,19,26,37H,3,12-15,17-18H2,1-2H3,(H2,32,34,38)
InChIKeyFEXSQVDKSHZBNQ-UHFFFAOYSA-N
MW515.63 g/mol
LogP5.29
Rot. Bonds7

About 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea

1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea (PubChem CID 163409051) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea
PubChem CID163409051
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea
SMILESCCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1
InChIInChI=1S/C30H34FN5O2/c1-3-27-29(34-30(38)32-17-21-6-10-25(31)11-7-21)36-19-24(16-20(2)28(36)33-27)23-8-4-22(5-9-23)18-35-14-12-26(37)13-15-35/h4-11,16,19,26,37H,3,12-15,17-18H2,1-2H3,(H2,32,34,38)
InChIKeyFEXSQVDKSHZBNQ-UHFFFAOYSA-N
XLogP5.29
TPSA81.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.63
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea (CID 163409051) is 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea is CCc1nc2c(C)cc(-c3ccc(CN4CCC(O)CC4)cc3)cn2c1NC(=O)NCc1ccc(F)cc1.
What is the InChIKey of 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is FEXSQVDKSHZBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2/c1-3-27-29(34-30(38)32-17-21-6-10-25(31)11-7-21)36-19-24(16-20(2)28(36)33-27)23-8-4-22(5-9-23)18-35-14-12-26(37)13-15-35/h4-11,16,19,26,37H,3,12-15,17-18H2,1-2H3,(H2,32,34,38).
What are the key properties of 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea?
1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 515.63 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-6-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-8-methylimidazo[1,2-a]pyridin-3-yl]-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 163409051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).