3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine

C21H22Cl2FN5O — CID 76973938

IUPAC3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine
SMILES[2H]C1(n2ccc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)n2)C[13C]([2H])([2H])N[13C]([2H])([2H])C1
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27)/t12-/m1/s1/i7+1D2,8+1D2,14D
InChIKeyCCASRZWPCOLUMW-NAHPABHFSA-N
MW457.36 g/mol
LogP5.04
Rot. Bonds5

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine (PubChem CID 76973938) has the molecular formula C21H22Cl2FN5O and a molecular weight of 457.36 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine
PubChem CID76973938
Molecular FormulaC21H22Cl2FN5O
Molecular Weight457.36 g/mol
Exact Mass456.16
IUPAC Name3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine
SMILES[2H]C1(n2ccc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)n2)C[13C]([2H])([2H])N[13C]([2H])([2H])C1
InChIInChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27)/t12-/m1/s1/i7+1D2,8+1D2,14D
InChIKeyCCASRZWPCOLUMW-NAHPABHFSA-N
XLogP5.04
TPSA77.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-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 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine (CID 76973938) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine is [2H]C1(n2ccc(-c3cnc(N)c(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c3)n2)C[13C]([2H])([2H])N[13C]([2H])([2H])C1.
What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine?
The InChIKey is CCASRZWPCOLUMW-NAHPABHFSA-N. The full InChI is InChI=1S/C21H22Cl2FN5O/c1-12(19-15(22)2-3-16(24)20(19)23)30-18-10-13(11-27-21(18)25)17-6-9-29(28-17)14-4-7-26-8-5-14/h2-3,6,9-12,14,26H,4-5,7-8H2,1H3,(H2,25,27)/t12-/m1/s1/i7+1D2,8+1D2,14D.
What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine?
3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine has a molecular weight of 457.36 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(2,2,4,6,6-pentadeuterio(2,6-13C2)azinan-4-yl)pyrazol-3-yl]pyridin-2-amine is sourced from PubChem (CID 76973938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).