tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate

C26H22Cl2F3N3O3S — CID 145206375

IUPACtert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H22Cl2F3N3O3S/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)38-14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)37-25(2,3)4/h5-12,21,35H,1-4H3
InChIKeyUMUZTTYHHPGRSZ-UHFFFAOYSA-N
MW584.45 g/mol
LogP7.66
Rot. Bonds5

About tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate

tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate (PubChem CID 145206375) has the molecular formula C26H22Cl2F3N3O3S and a molecular weight of 584.45 g/mol. Its IUPAC name is tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
PubChem CID145206375
Molecular FormulaC26H22Cl2F3N3O3S
Molecular Weight584.45 g/mol
Exact Mass583.07
IUPAC Nametert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate
SMILESCc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2Sc1ccccc1
InChIInChI=1S/C26H22Cl2F3N3O3S/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)38-14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)37-25(2,3)4/h5-12,21,35H,1-4H3
InChIKeyUMUZTTYHHPGRSZ-UHFFFAOYSA-N
XLogP7.66
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.45
LogP ≤ 57.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate (CID 145206375) is tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate is Cc1cc(C(F)(F)F)nc2c1cc(C(O)c1c(Cl)ncc(C(=O)OC(C)(C)C)c1Cl)n2Sc1ccccc1.
What is the InChIKey of tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?
The InChIKey is UMUZTTYHHPGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O3S/c1-13-10-18(26(29,30)31)33-23-15(13)11-17(34(23)38-14-8-6-5-7-9-14)21(35)19-20(27)16(12-32-22(19)28)24(36)37-25(2,3)4/h5-12,21,35H,1-4H3.
What are the key properties of tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate?
tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate has a molecular weight of 584.45 g/mol, XLogP of 7.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,6-dichloro-5-[hydroxy-[4-methyl-1-phenylsulfanyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 145206375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).