2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine

C24H18F6N4S — CID 167506726

IUPAC2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCCSc1cc(-c2cccc(C3(C(F)(F)F)CC3)n2)cnc1-c1cc2ncc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H18F6N4S/c1-2-35-19-8-13(15-4-3-5-20(34-15)22(6-7-22)24(28,29)30)11-32-21(19)18-10-16-17(33-18)9-14(12-31-16)23(25,26)27/h3-5,8-12,33H,2,6-7H2,1H3
InChIKeyATKLDADGWBIFNF-UHFFFAOYSA-N
MW508.49 g/mol
LogP7.41
Rot. Bonds5

About 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine

2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine (PubChem CID 167506726) has the molecular formula C24H18F6N4S and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
PubChem CID167506726
Molecular FormulaC24H18F6N4S
Molecular Weight508.49 g/mol
Exact Mass508.12
IUPAC Name2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine
SMILESCCSc1cc(-c2cccc(C3(C(F)(F)F)CC3)n2)cnc1-c1cc2ncc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C24H18F6N4S/c1-2-35-19-8-13(15-4-3-5-20(34-15)22(6-7-22)24(28,29)30)11-32-21(19)18-10-16-17(33-18)9-14(12-31-16)23(25,26)27/h3-5,8-12,33H,2,6-7H2,1H3
InChIKeyATKLDADGWBIFNF-UHFFFAOYSA-N
XLogP7.41
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine (CID 167506726) is 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine is CCSc1cc(-c2cccc(C3(C(F)(F)F)CC3)n2)cnc1-c1cc2ncc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is ATKLDADGWBIFNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N4S/c1-2-35-19-8-13(15-4-3-5-20(34-15)22(6-7-22)24(28,29)30)11-32-21(19)18-10-16-17(33-18)9-14(12-31-16)23(25,26)27/h3-5,8-12,33H,2,6-7H2,1H3.
What are the key properties of 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine?
2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 508.49 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-[6-[1-(trifluoromethyl)cyclopropyl]-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 167506726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).