1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

C23H23FN6O — CID 54580242

IUPAC1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(F)cc4)n3)C2)c2ncccc21
InChIInChI=1S/C23H23FN6O/c1-2-29-20-6-3-12-25-21(20)30(23(29)31)18-5-4-14-28(15-18)22-26-13-11-19(27-22)16-7-9-17(24)10-8-16/h3,6-13,18H,2,4-5,14-15H2,1H3/t18-/m0/s1
InChIKeyXWGSDOXTZGMGQV-SFHVURJKSA-N
MW418.48 g/mol
LogP3.66
Rot. Bonds4

About 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one

1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (PubChem CID 54580242) has the molecular formula C23H23FN6O and a molecular weight of 418.48 g/mol. Its IUPAC name is 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
PubChem CID54580242
Molecular FormulaC23H23FN6O
Molecular Weight418.48 g/mol
Exact Mass418.19
IUPAC Name1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one
SMILESCCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(F)cc4)n3)C2)c2ncccc21
InChIInChI=1S/C23H23FN6O/c1-2-29-20-6-3-12-25-21(20)30(23(29)31)18-5-4-14-28(15-18)22-26-13-11-19(27-22)16-7-9-17(24)10-8-16/h3,6-13,18H,2,4-5,14-15H2,1H3/t18-/m0/s1
InChIKeyXWGSDOXTZGMGQV-SFHVURJKSA-N
XLogP3.66
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The IUPAC name of 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one (CID 54580242) is 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one.
What is the SMILES notation for 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The canonical SMILES for 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is CCn1c(=O)n([C@H]2CCCN(c3nccc(-c4ccc(F)cc4)n3)C2)c2ncccc21.
What is the InChIKey of 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
The InChIKey is XWGSDOXTZGMGQV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23FN6O/c1-2-29-20-6-3-12-25-21(20)30(23(29)31)18-5-4-14-28(15-18)22-26-13-11-19(27-22)16-7-9-17(24)10-8-16/h3,6-13,18H,2,4-5,14-15H2,1H3/t18-/m0/s1.
What are the key properties of 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one?
1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one has a molecular weight of 418.48 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3S)-1-[4-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]imidazo[4,5-b]pyridin-2-one is sourced from PubChem (CID 54580242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).