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

C29H28BClF3NO5 — CID 150984964

IUPAC6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C29H28BClF3NO5/c1-27(2)28(3,4)40-30(39-27)22-11-7-10-20(24(22)31)17-8-6-9-19-18(17)12-13-23(19)38-26-21(29(32,33)34)14-16(15-36)25(35-26)37-5/h6-11,14-15,23H,12-13H2,1-5H3/t23-/m0/s1
InChIKeyLQWSODCVRVPSSI-QHCPKHFHSA-N
MW573.80 g/mol
LogP6.61
Rot. Bonds6

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

6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (PubChem CID 150984964) has the molecular formula C29H28BClF3NO5 and a molecular weight of 573.80 g/mol. Its IUPAC name is 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
PubChem CID150984964
Molecular FormulaC29H28BClF3NO5
Molecular Weight573.80 g/mol
Exact Mass573.17
IUPAC Name6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C29H28BClF3NO5/c1-27(2)28(3,4)40-30(39-27)22-11-7-10-20(24(22)31)17-8-6-9-19-18(17)12-13-23(19)38-26-21(29(32,33)34)14-16(15-36)25(35-26)37-5/h6-11,14-15,23H,12-13H2,1-5H3/t23-/m0/s1
InChIKeyLQWSODCVRVPSSI-QHCPKHFHSA-N
XLogP6.61
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

2-[2-chloro-3-[(1S)-1-[[5-formyl-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]phenyl]-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridine-5-carboxylic acid
CID 146566082
3-[[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid
CID 146297467
1-[3-[6-[[(1S)-4-[2-chloro-3-[5-[[(3-hydroxy-3-methylcyclobutyl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propyl]cyclopropane-1-carboxylic acid
CID 157247566
2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]acetamide
CID 146297511
1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
CID 146297260
(2S)-1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methylpiperidine-2-carboxylic acid
CID 146297322
(2R)-1-[[6-[3-chloro-2-[(1S)-1-[[5-[[[(2R)-2-hydroxypropyl]amino]methyl]-6-methoxy-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-dihydro-1H-inden-4-yl]-4-pyridinyl]-2-methoxy-3-pyridinyl]methylamino]propan-2-ol
CID 170696898
1-[[6-[[(1S)-4-[2-chloro-3-[5-[[[(2S)-4-hydroxy-5-oxopyrrolidin-2-yl]methylamino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 146297526
1-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methylamino]cyclopropane-1-carboxylic acid
CID 146297485
(2S)-2-[[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-methylamino]propanoic acid
CID 146297529
(2R)-4-[6-[[(1S)-4-[2-chloro-3-[6-methoxy-5-[[[(1R)-3-oxocyclopentyl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]-2-ethylbutanoic acid
CID 160533065
2-[[6-[[4-[2-chloro-3-[6-methoxy-5-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]-2-pyridinyl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methyl-(cyclohexylmethyl)amino]acetic acid
CID 170135195

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The IUPAC name of 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde (CID 150984964) is 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-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-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The canonical SMILES for 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is COc1nc(O[C@H]2CCc3c(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)cccc32)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
The InChIKey is LQWSODCVRVPSSI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H28BClF3NO5/c1-27(2)28(3,4)40-30(39-27)22-11-7-10-20(24(22)31)17-8-6-9-19-18(17)12-13-23(19)38-26-21(29(32,33)34)14-16(15-36)25(35-26)37-5/h6-11,14-15,23H,12-13H2,1-5H3/t23-/m0/s1.
What are the key properties of 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde?
6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde has a molecular weight of 573.80 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-4-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2-methoxy-5-(trifluoromethyl)pyridine-3-carbaldehyde is sourced from PubChem (CID 150984964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).