3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine

C22H22FN3 — CID 99791847

IUPAC3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine
SMILESC[C@H]1C[C@@H](c2cccnc2)N(Cc2ccc(-c3ccncc3)cc2F)C1
InChIInChI=1S/C22H22FN3/c1-16-11-22(19-3-2-8-25-13-19)26(14-16)15-20-5-4-18(12-21(20)23)17-6-9-24-10-7-17/h2-10,12-13,16,22H,11,14-15H2,1H3/t16-,22-/m0/s1
InChIKeyRDXJWDYYYVGSKU-AOMKIAJQSA-N
MW347.44 g/mol
LogP4.87
Rot. Bonds4

About 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine

3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine (PubChem CID 99791847) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine.

Molecular Properties

Compound Name3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine
PubChem CID99791847
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC Name3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine
SMILESC[C@H]1C[C@@H](c2cccnc2)N(Cc2ccc(-c3ccncc3)cc2F)C1
InChIInChI=1S/C22H22FN3/c1-16-11-22(19-3-2-8-25-13-19)26(14-16)15-20-5-4-18(12-21(20)23)17-6-9-24-10-7-17/h2-10,12-13,16,22H,11,14-15H2,1H3/t16-,22-/m0/s1
InChIKeyRDXJWDYYYVGSKU-AOMKIAJQSA-N
XLogP4.87
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S,4R)-4-methyl-1-[(3-methylimidazol-4-yl)methyl]pyrrolidin-2-yl]pyridine
CID 99832102
5-[(4-methyl-2-pyridin-3-ylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-amine
CID 120903406
3-[4-methyl-1-[[3-methyl-1-(oxan-4-yl)pyrazol-4-yl]methyl]pyrrolidin-2-yl]pyridine
CID 167990187
2-methoxy-4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenol
CID 99842894
2-[4-[[(2R,4S)-4-methyl-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]pyrazine
CID 99788164
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]cyclopropanamine
CID 54911922
(2R,6R)-4-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-6-methylmorpholine-2-carboxamide
CID 97151710
N-[(2-fluoro-4-pyridin-3-ylphenyl)methyl]ethanamine
CID 54911873
4-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholine
CID 126794730
[4-fluoro-3-[(2-pyridin-3-ylpyrrolidin-1-yl)methyl]phenyl]methanamine
CID 43576029
1-[(2,4-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768082
1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 122040854

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine?
The IUPAC name of 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine (CID 99791847) is 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine.
What is the SMILES notation for 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine?
The canonical SMILES for 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine is C[C@H]1C[C@@H](c2cccnc2)N(Cc2ccc(-c3ccncc3)cc2F)C1.
What is the InChIKey of 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine?
The InChIKey is RDXJWDYYYVGSKU-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H22FN3/c1-16-11-22(19-3-2-8-25-13-19)26(14-16)15-20-5-4-18(12-21(20)23)17-6-9-24-10-7-17/h2-10,12-13,16,22H,11,14-15H2,1H3/t16-,22-/m0/s1.
What are the key properties of 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine?
3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine has a molecular weight of 347.44 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-1-[(2-fluoro-4-pyridin-4-ylphenyl)methyl]-4-methylpyrrolidin-2-yl]pyridine is sourced from PubChem (CID 99791847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).