3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile

C19H18FN5O — CID 75410555

IUPAC3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)c1
InChIInChI=1S/C19H18FN5O/c20-15-10-25(9-14-4-1-3-13(7-14)8-21)11-17(15)26-12-18-23-16-5-2-6-22-19(16)24-18/h1-7,15,17H,9-12H2,(H,22,23,24)/t15-,17+/m1/s1
InChIKeyPSNJQIIHDGKXAJ-WBVHZDCISA-N
MW351.39 g/mol
LogP2.57
Rot. Bonds5

About 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile

3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 75410555) has the molecular formula C19H18FN5O and a molecular weight of 351.39 g/mol. Its IUPAC name is 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID75410555
Molecular FormulaC19H18FN5O
Molecular Weight351.39 g/mol
Exact Mass351.15
IUPAC Name3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)c1
InChIInChI=1S/C19H18FN5O/c20-15-10-25(9-14-4-1-3-13(7-14)8-21)11-17(15)26-12-18-23-16-5-2-6-22-19(16)24-18/h1-7,15,17H,9-12H2,(H,22,23,24)/t15-,17+/m1/s1
InChIKeyPSNJQIIHDGKXAJ-WBVHZDCISA-N
XLogP2.57
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile (CID 75410555) is 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile is N#Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ncccc4[nH]3)C2)c1.
What is the InChIKey of 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is PSNJQIIHDGKXAJ-WBVHZDCISA-N. The full InChI is InChI=1S/C19H18FN5O/c20-15-10-25(9-14-4-1-3-13(7-14)8-21)11-17(15)26-12-18-23-16-5-2-6-22-19(16)24-18/h1-7,15,17H,9-12H2,(H,22,23,24)/t15-,17+/m1/s1.
What are the key properties of 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile?
3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 351.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R,4S)-3-fluoro-4-(1H-imidazo[4,5-b]pyridin-2-ylmethoxy)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 75410555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).