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

C29H23ClF3N3O4 — CID 175513098

IUPAC6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C=O)cc3C(F)(F)F)c2Cl)ccc1C
InChIInChI=1S/C29H23ClF3N3O4/c1-15-7-9-22(35-26(15)38-2)20-11-12-34-25(24(20)30)19-6-4-5-18-17(19)8-10-23(18)40-28-21(29(31,32)33)13-16(14-37)27(36-28)39-3/h4-7,9,11-14,23H,8,10H2,1-3H3/t23-/m0/s1
InChIKeyOIJHCBZDCGJQMB-QHCPKHFHSA-N
MW569.97 g/mol
LogP7.08
Rot. Bonds7

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

6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 175513098) has the molecular formula C29H23ClF3N3O4 and a molecular weight of 569.97 g/mol. Its IUPAC name is 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID175513098
Molecular FormulaC29H23ClF3N3O4
Molecular Weight569.97 g/mol
Exact Mass569.13
IUPAC Name6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C=O)cc3C(F)(F)F)c2Cl)ccc1C
InChIInChI=1S/C29H23ClF3N3O4/c1-15-7-9-22(35-26(15)38-2)20-11-12-34-25(24(20)30)19-6-4-5-18-17(19)8-10-23(18)40-28-21(29(31,32)33)13-16(14-37)27(36-28)39-3/h4-7,9,11-14,23H,8,10H2,1-3H3/t23-/m0/s1
InChIKeyOIJHCBZDCGJQMB-QHCPKHFHSA-N
XLogP7.08
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.97
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 175513098) is 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-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-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1nc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C=O)cc3C(F)(F)F)c2Cl)ccc1C.
What is the InChIKey of 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is OIJHCBZDCGJQMB-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H23ClF3N3O4/c1-15-7-9-22(35-26(15)38-2)20-11-12-34-25(24(20)30)19-6-4-5-18-17(19)8-10-23(18)40-28-21(29(31,32)33)13-16(14-37)27(36-28)39-3/h4-7,9,11-14,23H,8,10H2,1-3H3/t23-/m0/s1.
What are the key properties of 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 569.97 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-4-[3-chloro-4-(6-methoxy-5-methyl-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 175513098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).