(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

C20H23F2N3 — CID 91482454

IUPAC(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(N[C@@H]3C4CCN(CC4)[C@@H]3C)nc2)c(F)c1F
InChIInChI=1S/C20H23F2N3/c1-12-3-5-16(19(22)18(12)21)15-4-6-17(23-11-15)24-20-13(2)25-9-7-14(20)8-10-25/h3-6,11,13-14,20H,7-10H2,1-2H3,(H,23,24)/t13-,20+/m1/s1
InChIKeyHRAXPVZMXPNQPS-XCLFUZPHSA-N
MW343.42 g/mol
LogP4.23
Rot. Bonds3

About (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 91482454) has the molecular formula C20H23F2N3 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID91482454
Molecular FormulaC20H23F2N3
Molecular Weight343.42 g/mol
Exact Mass343.19
IUPAC Name(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESCc1ccc(-c2ccc(N[C@@H]3C4CCN(CC4)[C@@H]3C)nc2)c(F)c1F
InChIInChI=1S/C20H23F2N3/c1-12-3-5-16(19(22)18(12)21)15-4-6-17(23-11-15)24-20-13(2)25-9-7-14(20)8-10-25/h3-6,11,13-14,20H,7-10H2,1-2H3,(H,23,24)/t13-,20+/m1/s1
InChIKeyHRAXPVZMXPNQPS-XCLFUZPHSA-N
XLogP4.23
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-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 (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 91482454) is (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is Cc1ccc(-c2ccc(N[C@@H]3C4CCN(CC4)[C@@H]3C)nc2)c(F)c1F.
What is the InChIKey of (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is HRAXPVZMXPNQPS-XCLFUZPHSA-N. The full InChI is InChI=1S/C20H23F2N3/c1-12-3-5-16(19(22)18(12)21)15-4-6-17(23-11-15)24-20-13(2)25-9-7-14(20)8-10-25/h3-6,11,13-14,20H,7-10H2,1-2H3,(H,23,24)/t13-,20+/m1/s1.
What are the key properties of (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 343.42 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[5-(2,3-difluoro-4-methylphenyl)-2-pyridinyl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 91482454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).