6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

C22H15Cl2F3N2O3 — CID 170983488

IUPAC6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4ccnc(Cl)c4Cl)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C22H15Cl2F3N2O3/c1-31-20-11(10-30)9-16(22(25,26)27)21(29-20)32-17-6-5-13-12(3-2-4-14(13)17)15-7-8-28-19(24)18(15)23/h2-4,7-10,17H,5-6H2,1H3/t17-/m0/s1
InChIKeyVDZMXUDQVDWWMM-KRWDZBQOSA-N
MW483.27 g/mol
LogP6.36
Rot. Bonds5

About 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde

6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 170983488) has the molecular formula C22H15Cl2F3N2O3 and a molecular weight of 483.27 g/mol. Its IUPAC name is 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID170983488
Molecular FormulaC22H15Cl2F3N2O3
Molecular Weight483.27 g/mol
Exact Mass482.04
IUPAC Name6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4ccnc(Cl)c4Cl)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C22H15Cl2F3N2O3/c1-31-20-11(10-30)9-16(22(25,26)27)21(29-20)32-17-6-5-13-12(3-2-4-14(13)17)15-7-8-28-19(24)18(15)23/h2-4,7-10,17H,5-6H2,1H3/t17-/m0/s1
InChIKeyVDZMXUDQVDWWMM-KRWDZBQOSA-N
XLogP6.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.27
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 170983488) is 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1nc(O[C@H]2CCc3c(-c4ccnc(Cl)c4Cl)cccc32)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is VDZMXUDQVDWWMM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H15Cl2F3N2O3/c1-31-20-11(10-30)9-16(22(25,26)27)21(29-20)32-17-6-5-13-12(3-2-4-14(13)17)15-7-8-28-19(24)18(15)23/h2-4,7-10,17H,5-6H2,1H3/t17-/m0/s1.
What are the key properties of 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 483.27 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-4-(2,3-dichloro-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 170983488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).