6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

C25H18ClF3N4O5 — CID 145024272

About 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile

6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (PubChem CID 145024272) has the molecular formula C25H18ClF3N4O5 and a molecular weight of 546.89 g/mol. Its IUPAC name is 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• PubChem CID: 145024272
• Molecular Formula: C25H18ClF3N4O5
• Molecular Weight: 546.89 g/mol
• Exact Mass: 546.09
• IUPAC Name: 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile
• SMILES: Cn1cc(C(=O)C(F)(F)F)c2cc(-c3nc4c(C#N)c(O[C@@H]5COC6C5OC[C@H]6O)[nH]c4cc3Cl)ccc21
• InChI: InChI=1S/C25H18ClF3N4O5/c1-33-7-13(23(35)25(27,28)29)11-4-10(2-3-16(11)33)19-14(26)5-15-20(32-19)12(6-30)24(31-15)38-18-9-37-21-17(34)8-36-22(18)21/h2-5,7,17-18,21-22,31,34H,8-9H2,1H3/t17-,18-,21?,22?/m1/s1
• InChIKey: SAEVHJAXIFILGN-NFAVZRQZSA-N
• XLogP: 3.90
• TPSA: 122.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.89
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The IUPAC name of 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile (CID 145024272) is 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is Cn1cc(C(=O)C(F)(F)F)c2cc(-c3nc4c(C#N)c(O[C@@H]5COC6C5OC[C@H]6O)[nH]c4cc3Cl)ccc21.

What is the InChIKey of 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

The InChIKey is SAEVHJAXIFILGN-NFAVZRQZSA-N. The full InChI is InChI=1S/C25H18ClF3N4O5/c1-33-7-13(23(35)25(27,28)29)11-4-10(2-3-16(11)33)19-14(26)5-15-20(32-19)12(6-30)24(31-15)38-18-9-37-21-17(34)8-36-22(18)21/h2-5,7,17-18,21-22,31,34H,8-9H2,1H3/t17-,18-,21?,22?/m1/s1.

What are the key properties of 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile?

6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile has a molecular weight of 546.89 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[[(3R,6R)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-5-[1-methyl-3-(2,2,2-trifluoroacetyl)indol-5-yl]-1H-pyrrolo[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 145024272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).