(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane

C30H34F3N3O5S — CID 145024035

IUPAC(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane
SMILESCC.CS(C)=O.Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F3N3O4.C2H6OS.C2H6/c27-26(28,29)17-9-18-19(10-22(31-18)36-21-12-35-24-20(33)11-34-25(21)24)32-23(17)15-3-1-13(2-4-15)14-5-7-16(30)8-6-14;1-4(2)3;1-2/h1-10,20-21,24-25,31,33H,11-12,30H2;1-2H3;1-2H3/t20-,21-,24?,25-;;/m1../s1
InChIKeySIXDDBFSRWTXGT-CXBRVDDESA-N
MW605.68 g/mol
LogP5.42
Rot. Bonds4

About (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane

(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane (PubChem CID 145024035) has the molecular formula C30H34F3N3O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane.

Molecular Properties

Compound Name(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane
PubChem CID145024035
Molecular FormulaC30H34F3N3O5S
Molecular Weight605.68 g/mol
Exact Mass605.22
IUPAC Name(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane
SMILESCC.CS(C)=O.Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3C(F)(F)F)cc2)cc1
InChIInChI=1S/C26H22F3N3O4.C2H6OS.C2H6/c27-26(28,29)17-9-18-19(10-22(31-18)36-21-12-35-24-20(33)11-34-25(21)24)32-23(17)15-3-1-13(2-4-15)14-5-7-16(30)8-6-14;1-4(2)3;1-2/h1-10,20-21,24-25,31,33H,11-12,30H2;1-2H3;1-2H3/t20-,21-,24?,25-;;/m1../s1
InChIKeySIXDDBFSRWTXGT-CXBRVDDESA-N
XLogP5.42
TPSA119.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane?
The IUPAC name of (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane (CID 145024035) is (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane.
What is the SMILES notation for (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane?
The canonical SMILES for (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane is CC.CS(C)=O.Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5COC6[C@H](O)CO[C@@H]65)[nH]c4cc3C(F)(F)F)cc2)cc1.
What is the InChIKey of (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane?
The InChIKey is SIXDDBFSRWTXGT-CXBRVDDESA-N. The full InChI is InChI=1S/C26H22F3N3O4.C2H6OS.C2H6/c27-26(28,29)17-9-18-19(10-22(31-18)36-21-12-35-24-20(33)11-34-25(21)24)32-23(17)15-3-1-13(2-4-15)14-5-7-16(30)8-6-14;1-4(2)3;1-2/h1-10,20-21,24-25,31,33H,11-12,30H2;1-2H3;1-2H3/t20-,21-,24?,25-;;/m1../s1.
What are the key properties of (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane?
(3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane has a molecular weight of 605.68 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,6aR)-6-[[5-[4-(4-aminophenyl)phenyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;ethane;methylsulfinylmethane is sourced from PubChem (CID 145024035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).