2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine

C21H22FN5O — CID 75410565

IUPAC2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine
SMILESCn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)c2ccccc21
InChIInChI=1S/C21H22FN5O/c1-26-9-14(15-5-2-3-7-18(15)26)10-27-11-16(22)19(12-27)28-13-20-24-17-6-4-8-23-21(17)25-20/h2-9,16,19H,10-13H2,1H3,(H,23,24,25)/t16-,19+/m1/s1
InChIKeyMEGWTEICJJHJBD-APWZRJJASA-N
MW379.44 g/mol
LogP3.19
Rot. Bonds5

About 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine

2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine (PubChem CID 75410565) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine
PubChem CID75410565
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine
SMILESCn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)c2ccccc21
InChIInChI=1S/C21H22FN5O/c1-26-9-14(15-5-2-3-7-18(15)26)10-27-11-16(22)19(12-27)28-13-20-24-17-6-4-8-23-21(17)25-20/h2-9,16,19H,10-13H2,1H3,(H,23,24,25)/t16-,19+/m1/s1
InChIKeyMEGWTEICJJHJBD-APWZRJJASA-N
XLogP3.19
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexanecarbonitrile
CID 58394837
(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)acetonitrile
CID 58395078
3-(Trans-4-{2-[(1r)-1-Hydroxyethyl]imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl}cyclohexyl)propanenitrile
CID 58395283
3-(4-(4-Fluorophenyl)-5-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-2-yl)propan-1-ol
CID 132496692
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378
8-(1H-indol-4-yl)-2,6-bis((3R)-3-methylmorpholin-4-yl)-7H-purine
CID 60148794
8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-2-[(3S)-3-methylmorpholin-4-yl]-9H-purine
CID 60148924
(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
CID 155925935
1H-Purin-6-amine, N-(2-(1H-indol-3-yl)ethyl)-
CID 165348
(2R,3R,4S,5R)-2-(6-amino-2-(2-(5-fluoro-1H-indol-3-yl)ethoxy)-9H-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol
CID 16203539
4-(2-(1H-indol-6-yl)-9H-purin-6-yl)morpholine
CID 46225260
(1R)-1-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethanol
CID 58394866

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine (CID 75410565) is 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine is Cn1cc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)c2ccccc21.
What is the InChIKey of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is MEGWTEICJJHJBD-APWZRJJASA-N. The full InChI is InChI=1S/C21H22FN5O/c1-26-9-14(15-5-2-3-7-18(15)26)10-27-11-16(22)19(12-27)28-13-20-24-17-6-4-8-23-21(17)25-20/h2-9,16,19H,10-13H2,1H3,(H,23,24,25)/t16-,19+/m1/s1.
What are the key properties of 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine?
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 379.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 75410565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).