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

C22H29FN4O — CID 56951853

IUPAC6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1
InChIInChI=1S/C22H29FN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19-,20+,21+/m1/s1
InChIKeyOPKCBCPSRYBLIJ-DBOLQNLKSA-N
MW384.50 g/mol
LogP2.40
Rot. Bonds8

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

6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 56951853) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID56951853
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1
InChIInChI=1S/C22H29FN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19-,20+,21+/m1/s1
InChIKeyOPKCBCPSRYBLIJ-DBOLQNLKSA-N
XLogP2.40
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 56951853) is 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCN[C@H]2C[C@@H]2c2cccc(F)c2)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is OPKCBCPSRYBLIJ-DBOLQNLKSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19-,20+,21+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 384.50 g/mol, XLogP of 2.40, 8 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-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 56951853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).