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

C21H27ClF2N4O — CID 53470403

IUPAC6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-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)c2ccccc2Cl)c1
InChIInChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
InChIKeyJVSYUOBMDVYGPZ-BEFAXECRSA-N
MW424.92 g/mol
LogP3.15
Rot. Bonds9

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

6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (PubChem CID 53470403) has the molecular formula C21H27ClF2N4O and a molecular weight of 424.92 g/mol. Its IUPAC name is 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine.

Molecular Properties

Compound Name6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
PubChem CID53470403
Molecular FormulaC21H27ClF2N4O
Molecular Weight424.92 g/mol
Exact Mass424.18
IUPAC Name6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-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)c2ccccc2Cl)c1
InChIInChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1
InChIKeyJVSYUOBMDVYGPZ-BEFAXECRSA-N
XLogP3.15
TPSA72.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 53.15
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-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The IUPAC name of 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine (CID 53470403) is 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-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-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The canonical SMILES for 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-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)c2ccccc2Cl)c1.
What is the InChIKey of 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
The InChIKey is JVSYUOBMDVYGPZ-BEFAXECRSA-N. The full InChI is InChI=1S/C21H27ClF2N4O/c1-14-8-16(28-20(25)9-14)10-15-11-27-12-19(15)29-7-6-26-13-21(23,24)17-4-2-3-5-18(17)22/h2-5,8-9,15,19,26-27H,6-7,10-13H2,1H3,(H2,25,28)/t15-,19+/m1/s1.
What are the key properties of 6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine?
6-[[(3R,4R)-4-[2-[[2-(2-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine has a molecular weight of 424.92 g/mol, XLogP of 3.15, 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-chlorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine is sourced from PubChem (CID 53470403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).