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

C29H23ClF3N3O5 — CID 175512989

IUPAC6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOC1=C(C=O)C=C[C@@](c2ccncc2Cl)(c2cccc3c2CCC3Oc2nc(OC)c(C=O)cc2C(F)(F)F)N1
InChIInChI=1S/C29H23ClF3N3O5/c1-39-25-17(15-38)12-22(29(31,32)33)27(35-25)41-24-7-6-18-19(24)4-3-5-20(18)28(21-9-11-34-13-23(21)30)10-8-16(14-37)26(36-28)40-2/h3-5,8-15,24,36H,6-7H2,1-2H3/t24?,28-/m0/s1
InChIKeyHGOYDPPJDFPNQA-AZKKKJBWSA-N
MW585.97 g/mol
LogP5.50
Rot. Bonds8

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

6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 175512989) has the molecular formula C29H23ClF3N3O5 and a molecular weight of 585.97 g/mol. Its IUPAC name is 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID175512989
Molecular FormulaC29H23ClF3N3O5
Molecular Weight585.97 g/mol
Exact Mass585.13
IUPAC Name6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOC1=C(C=O)C=C[C@@](c2ccncc2Cl)(c2cccc3c2CCC3Oc2nc(OC)c(C=O)cc2C(F)(F)F)N1
InChIInChI=1S/C29H23ClF3N3O5/c1-39-25-17(15-38)12-22(29(31,32)33)27(35-25)41-24-7-6-18-19(24)4-3-5-20(18)28(21-9-11-34-13-23(21)30)10-8-16(14-37)26(36-28)40-2/h3-5,8-15,24,36H,6-7H2,1-2H3/t24?,28-/m0/s1
InChIKeyHGOYDPPJDFPNQA-AZKKKJBWSA-N
XLogP5.50
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.97
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 175512989) is 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.
What is the SMILES notation for 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is COC1=C(C=O)C=C[C@@](c2ccncc2Cl)(c2cccc3c2CCC3Oc2nc(OC)c(C=O)cc2C(F)(F)F)N1.
What is the InChIKey of 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is HGOYDPPJDFPNQA-AZKKKJBWSA-N. The full InChI is InChI=1S/C29H23ClF3N3O5/c1-39-25-17(15-38)12-22(29(31,32)33)27(35-25)41-24-7-6-18-19(24)4-3-5-20(18)28(21-9-11-34-13-23(21)30)10-8-16(14-37)26(36-28)40-2/h3-5,8-15,24,36H,6-7H2,1-2H3/t24?,28-/m0/s1.
What are the key properties of 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 585.97 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(2S)-2-(3-chloro-4-pyridinyl)-5-formyl-6-methoxy-1H-pyridin-2-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 175512989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).