6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C22H31FN4O — CID 56951857

IUPAC6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H](C)Cc2cccc(F)c2)c1
InChIInChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18+,21-/m0/s1
InChIKeyAUSIEXNWJKDTQY-CDXJDZJCSA-N
MW386.52 g/mol
LogP2.48
Rot. Bonds9

About 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 56951857) has the molecular formula C22H31FN4O and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID56951857
Molecular FormulaC22H31FN4O
Molecular Weight386.52 g/mol
Exact Mass386.25
IUPAC Name6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H](C)Cc2cccc(F)c2)c1
InChIInChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18+,21-/m0/s1
InChIKeyAUSIEXNWJKDTQY-CDXJDZJCSA-N
XLogP2.48
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 56951857) is 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@@H](C)Cc2cccc(F)c2)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is AUSIEXNWJKDTQY-CDXJDZJCSA-N. The full InChI is InChI=1S/C22H31FN4O/c1-15-8-20(27-22(24)9-15)12-18-13-25-14-21(18)28-7-6-26-16(2)10-17-4-3-5-19(23)11-17/h3-5,8-9,11,16,18,21,25-26H,6-7,10,12-14H2,1-2H3,(H2,24,27)/t16-,18+,21-/m0/s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 386.52 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-4-[2-[[(2S)-1-(3-fluorophenyl)propan-2-yl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 56951857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).