(3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine

C22H21FN2 — CID 162398608

IUPAC(3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@@]1(Cc2cccc(F)c2)CN(Cc2ccccc2)c2ncccc21
InChIInChI=1S/C22H21FN2/c1-22(14-18-9-5-10-19(23)13-18)16-25(15-17-7-3-2-4-8-17)21-20(22)11-6-12-24-21/h2-13H,14-16H2,1H3/t22-/m1/s1
InChIKeyLCDBQTCPIOEKMX-JOCHJYFZSA-N
MW332.42 g/mol
LogP4.74
Rot. Bonds4

About (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine

(3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine (PubChem CID 162398608) has the molecular formula C22H21FN2 and a molecular weight of 332.42 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name(3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine
PubChem CID162398608
Molecular FormulaC22H21FN2
Molecular Weight332.42 g/mol
Exact Mass332.17
IUPAC Name(3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine
SMILESC[C@@]1(Cc2cccc(F)c2)CN(Cc2ccccc2)c2ncccc21
InChIInChI=1S/C22H21FN2/c1-22(14-18-9-5-10-19(23)13-18)16-25(15-17-7-3-2-4-8-17)21-20(22)11-6-12-24-21/h2-13H,14-16H2,1H3/t22-/m1/s1
InChIKeyLCDBQTCPIOEKMX-JOCHJYFZSA-N
XLogP4.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-benzyl-3-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrrolo[2,3-b]pyridine
CID 162398607
3-[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-1-methylpyrazin-2-one
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1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
N-[1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]pyridine-2-carboxamide
CID 45207199
1-benzyl-2,4-dihydropyrido[2,3-d][1,3]oxazine
CID 141108565
(3S)-1-[(3-fluorophenyl)methyl]-3-hydroxy-3-phenylindol-2-one
CID 95095514
1-benzyl-3-[(3-methoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 10063941
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424252
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
1-fluoro-3-[(1-fluorocyclopropyl)methyl]benzene
CID 84717270
4-[(3-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114834622

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine?
The IUPAC name of (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine (CID 162398608) is (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine is C[C@@]1(Cc2cccc(F)c2)CN(Cc2ccccc2)c2ncccc21.
What is the InChIKey of (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine?
The InChIKey is LCDBQTCPIOEKMX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H21FN2/c1-22(14-18-9-5-10-19(23)13-18)16-25(15-17-7-3-2-4-8-17)21-20(22)11-6-12-24-21/h2-13H,14-16H2,1H3/t22-/m1/s1.
What are the key properties of (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine?
(3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine has a molecular weight of 332.42 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-3-[(3-fluorophenyl)methyl]-3-methyl-2H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 162398608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).