(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one

C25H30F2N2O3 — CID 159937344

IUPAC(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
SMILESCCCC[C@H](CO)CC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(CC)cn12
InChIInChI=1S/C25H30F2N2O3/c1-4-6-8-18(14-30)11-22(31)24-16(3)28-25-23(12-17(5-2)13-29(24)25)32-15-19-20(26)9-7-10-21(19)27/h7,9-10,12-13,18,30H,4-6,8,11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyOAKPKGXNJDPUJZ-SFHVURJKSA-N
MW444.52 g/mol
LogP5.43
Rot. Bonds11

About (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one

(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one (PubChem CID 159937344) has the molecular formula C25H30F2N2O3 and a molecular weight of 444.52 g/mol. Its IUPAC name is (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one.

Molecular Properties

Compound Name(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
PubChem CID159937344
Molecular FormulaC25H30F2N2O3
Molecular Weight444.52 g/mol
Exact Mass444.22
IUPAC Name(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
SMILESCCCC[C@H](CO)CC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(CC)cn12
InChIInChI=1S/C25H30F2N2O3/c1-4-6-8-18(14-30)11-22(31)24-16(3)28-25-23(12-17(5-2)13-29(24)25)32-15-19-20(26)9-7-10-21(19)27/h7,9-10,12-13,18,30H,4-6,8,11,14-15H2,1-3H3/t18-/m0/s1
InChIKeyOAKPKGXNJDPUJZ-SFHVURJKSA-N
XLogP5.43
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The IUPAC name of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one (CID 159937344) is (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one.
What is the SMILES notation for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The canonical SMILES for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one is CCCC[C@H](CO)CC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(CC)cn12.
What is the InChIKey of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The InChIKey is OAKPKGXNJDPUJZ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30F2N2O3/c1-4-6-8-18(14-30)11-22(31)24-16(3)28-25-23(12-17(5-2)13-29(24)25)32-15-19-20(26)9-7-10-21(19)27/h7,9-10,12-13,18,30H,4-6,8,11,14-15H2,1-3H3/t18-/m0/s1.
What are the key properties of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one has a molecular weight of 444.52 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-6-ethyl-2-methylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one is sourced from PubChem (CID 159937344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).