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

C30H23ClF3N3O5S — CID 146566082

IUPAC2-[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
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6c(s5)CCN(C(=O)O)C6)c4Cl)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C30H23ClF3N3O5S/c1-41-26-15(14-38)12-21(30(32,33)34)27(36-26)42-23-9-8-17-16(4-2-5-18(17)23)19-6-3-7-20(25(19)31)28-35-22-13-37(29(39)40)11-10-24(22)43-28/h2-7,12,14,23H,8-11,13H2,1H3,(H,39,40)/t23-/m0/s1
InChIKeyZNYDCENYDPKFIO-QHCPKHFHSA-N
MW630.04 g/mol
LogP7.47
Rot. Bonds6

About 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

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 (PubChem CID 146566082) has the molecular formula C30H23ClF3N3O5S and a molecular weight of 630.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146566082
Molecular FormulaC30H23ClF3N3O5S
Molecular Weight630.04 g/mol
Exact Mass629.10
IUPAC Name2-[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
SMILESCOc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6c(s5)CCN(C(=O)O)C6)c4Cl)cccc32)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C30H23ClF3N3O5S/c1-41-26-15(14-38)12-21(30(32,33)34)27(36-26)42-23-9-8-17-16(4-2-5-18(17)23)19-6-3-7-20(25(19)31)28-35-22-13-37(29(39)40)11-10-24(22)43-28/h2-7,12,14,23H,8-11,13H2,1H3,(H,39,40)/t23-/m0/s1
InChIKeyZNYDCENYDPKFIO-QHCPKHFHSA-N
XLogP7.47
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.04
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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-[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
2-[[6-[[(1S)-4-[2-chloro-3-[4-fluoro-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-azabicyclo[2.2.2]octane-4-carboxylic acid
CID 146297375
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
(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
(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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(O[C@H]2CCc3c(-c4cccc(-c5nc6c(s5)CCN(C(=O)O)C6)c4Cl)cccc32)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 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?
The InChIKey is ZNYDCENYDPKFIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H23ClF3N3O5S/c1-41-26-15(14-38)12-21(30(32,33)34)27(36-26)42-23-9-8-17-16(4-2-5-18(17)23)19-6-3-7-20(25(19)31)28-35-22-13-37(29(39)40)11-10-24(22)43-28/h2-7,12,14,23H,8-11,13H2,1H3,(H,39,40)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.04 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146566082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).