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

C27H33F2N3O3 — CID 146919553

IUPAC(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
SMILESCCCC[C@H](CO)CC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(N3CCCC3)cn12
InChIInChI=1S/C27H33F2N3O3/c1-3-4-8-19(16-33)13-24(34)26-18(2)30-27-25(35-17-21-22(28)9-7-10-23(21)29)14-20(15-32(26)27)31-11-5-6-12-31/h7,9-10,14-15,19,33H,3-6,8,11-13,16-17H2,1-2H3/t19-/m0/s1
InChIKeyACXGXHZQHLVNFX-IBGZPJMESA-N
MW485.58 g/mol
LogP5.47
Rot. Bonds11

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

(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one (PubChem CID 146919553) has the molecular formula C27H33F2N3O3 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one.

Molecular Properties

Compound Name(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
PubChem CID146919553
Molecular FormulaC27H33F2N3O3
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one
SMILESCCCC[C@H](CO)CC(=O)c1c(C)nc2c(OCc3c(F)cccc3F)cc(N3CCCC3)cn12
InChIInChI=1S/C27H33F2N3O3/c1-3-4-8-19(16-33)13-24(34)26-18(2)30-27-25(35-17-21-22(28)9-7-10-23(21)29)14-20(15-32(26)27)31-11-5-6-12-31/h7,9-10,14-15,19,33H,3-6,8,11-13,16-17H2,1-2H3/t19-/m0/s1
InChIKeyACXGXHZQHLVNFX-IBGZPJMESA-N
XLogP5.47
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one with MolForge

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Related Compounds

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2-(furan-2-yl)-N-(4-methoxyphenyl)-6-methylimidazo[1,2-a]pyridin-3-amine
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2-[5-(4-Carbamimidoylphenyl)furan-2-yl]-8-methylimidazo[1,2-a]pyridine-6-carboximidamide
CID 10247814
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CID 808816
N-(4-fluorophenyl)-7-methyl-2-(5-methylfuran-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 4288207
N-[2-ethyl-8-[2-(4-fluorophenyl)-2-oxoethoxy]imidazo[1,2-a]pyridin-3-yl]-N,2-dimethylpropanamide
CID 49778795
N-[8-(cyclohexylmethoxy)-2-ethylimidazo[1,2-a]pyridin-3-yl]-2-fluoro-N-methylbenzamide
CID 49791079
[4-[3-(Dibutylamino)propoxy]phenyl]-(8-methylimidazo[1,2-a]pyridin-3-yl)methanone;hydrochloride
CID 49860436
3-Benzyl-2-(furan-2-yl)-6-methylimidazo[1,2-a]pyridine
CID 51359014
3-[(3-Fluorophenyl)methyl]-2-(2-furanyl)imidazo[2,1-a]isoquinoline
CID 51359072
2-(Furan-2-yl)-3-[(2-methoxyphenyl)methyl]imidazo[2,1-a]isoquinoline
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CID 145962558

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The IUPAC name of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one (CID 146919553) is (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one.
What is the SMILES notation for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The canonical SMILES for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[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(N3CCCC3)cn12.
What is the InChIKey of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
The InChIKey is ACXGXHZQHLVNFX-IBGZPJMESA-N. The full InChI is InChI=1S/C27H33F2N3O3/c1-3-4-8-19(16-33)13-24(34)26-18(2)30-27-25(35-17-21-22(28)9-7-10-23(21)29)14-20(15-32(26)27)31-11-5-6-12-31/h7,9-10,14-15,19,33H,3-6,8,11-13,16-17H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one?
(3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one has a molecular weight of 485.58 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[8-[(2,6-difluorophenyl)methoxy]-2-methyl-6-pyrrolidin-1-ylimidazo[1,2-a]pyridin-3-yl]-3-(hydroxymethyl)heptan-1-one is sourced from PubChem (CID 146919553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).