6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

C21H26F4N4O — CID 53364409

IUPAC6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1
InChIInChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1
InChIKeySGDIVHJKRFAKAS-KDOFPFPSSA-N
MW426.46 g/mol
LogP2.78
Rot. Bonds9

About 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine

6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 53364409) has the molecular formula C21H26F4N4O and a molecular weight of 426.46 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID53364409
Molecular FormulaC21H26F4N4O
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC Name6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
SMILESCc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1
InChIInChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1
InChIKeySGDIVHJKRFAKAS-KDOFPFPSSA-N
XLogP2.78
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.46
LogP ≤ 52.78
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-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 53364409) is 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.
What is the SMILES notation for 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is SGDIVHJKRFAKAS-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H26F4N4O/c1-13-7-15(29-19(26)8-13)9-14-10-28-11-18(14)30-6-5-27-12-21(24,25)16-3-2-4-17(22)20(16)23/h2-4,7-8,14,18,27-28H,5-6,9-12H2,1H3,(H2,26,29)/t14-,18+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 426.46 g/mol, XLogP of 2.78, 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-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 53364409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).