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

C28H21ClF3N3O4 — CID 175512949

IUPAC6-[[(1S)-4-[3-chloro-4-(6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1cccc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C=O)cc3C(F)(F)F)c2Cl)n1
InChIInChI=1S/C28H21ClF3N3O4/c1-37-23-8-4-7-21(34-23)19-11-12-33-25(24(19)29)18-6-3-5-17-16(18)9-10-22(17)39-27-20(28(30,31)32)13-15(14-36)26(35-27)38-2/h3-8,11-14,22H,9-10H2,1-2H3/t22-/m0/s1
InChIKeyVAXJUCVSLWAKOO-QFIPXVFZSA-N
MW555.94 g/mol
LogP6.77
Rot. Bonds7

About 6-[[(1S)-4-[3-chloro-4-(6-methoxy-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-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 175512949) has the molecular formula C28H21ClF3N3O4 and a molecular weight of 555.94 g/mol. Its IUPAC name is 6-[[(1S)-4-[3-chloro-4-(6-methoxy-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-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID175512949
Molecular FormulaC28H21ClF3N3O4
Molecular Weight555.94 g/mol
Exact Mass555.12
IUPAC Name6-[[(1S)-4-[3-chloro-4-(6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1cccc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C=O)cc3C(F)(F)F)c2Cl)n1
InChIInChI=1S/C28H21ClF3N3O4/c1-37-23-8-4-7-21(34-23)19-11-12-33-25(24(19)29)18-6-3-5-17-16(18)9-10-22(17)39-27-20(28(30,31)32)13-15(14-36)26(35-27)38-2/h3-8,11-14,22H,9-10H2,1-2H3/t22-/m0/s1
InChIKeyVAXJUCVSLWAKOO-QFIPXVFZSA-N
XLogP6.77
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.94
LogP ≤ 56.77
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-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-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-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 175512949) is 6-[[(1S)-4-[3-chloro-4-(6-methoxy-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-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-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1cccc(-c2ccnc(-c3cccc4c3CC[C@@H]4Oc3nc(OC)c(C=O)cc3C(F)(F)F)c2Cl)n1.
What is the InChIKey of 6-[[(1S)-4-[3-chloro-4-(6-methoxy-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is VAXJUCVSLWAKOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H21ClF3N3O4/c1-37-23-8-4-7-21(34-23)19-11-12-33-25(24(19)29)18-6-3-5-17-16(18)9-10-22(17)39-27-20(28(30,31)32)13-15(14-36)26(35-27)38-2/h3-8,11-14,22H,9-10H2,1-2H3/t22-/m0/s1.
What are the key properties of 6-[[(1S)-4-[3-chloro-4-(6-methoxy-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-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 555.94 g/mol, XLogP of 6.77, 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-2-pyridinyl)-2-pyridinyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 175512949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).