2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol

C30H32F3N3O3 — CID 130181544

About 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol

2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol (PubChem CID 130181544) has the molecular formula C30H32F3N3O3 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol
• PubChem CID: 130181544
• Molecular Formula: C30H32F3N3O3
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.24
• IUPAC Name: 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol
• SMILES: C=C(CO)N1CC=C(c2ccc(-c3nc4cc(CC5COC6C(C)COC56)[nH]c4cc3C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C30H32F3N3O3/c1-17-15-38-29-22(16-39-28(17)29)11-23-12-25-26(34-23)13-24(30(31,32)33)27(35-25)21-5-3-19(4-6-21)20-7-9-36(10-8-20)18(2)14-37/h3-7,12-13,17,22,28-29,34,37H,2,8-11,14-16H2,1H3
• InChIKey: WAHORTILZDZXBF-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 70.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol?

The IUPAC name of 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol (CID 130181544) is 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol.

What is the SMILES notation for 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol?

The canonical SMILES for 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol is C=C(CO)N1CC=C(c2ccc(-c3nc4cc(CC5COC6C(C)COC56)[nH]c4cc3C(F)(F)F)cc2)CC1.

What is the InChIKey of 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol?

The InChIKey is WAHORTILZDZXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N3O3/c1-17-15-38-29-22(16-39-28(17)29)11-23-12-25-26(34-23)13-24(30(31,32)33)27(35-25)21-5-3-19(4-6-21)20-7-9-36(10-8-20)18(2)14-37/h3-7,12-13,17,22,28-29,34,37H,2,8-11,14-16H2,1H3.

What are the key properties of 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol?

2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol has a molecular weight of 539.60 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-[(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl)methyl]-6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 130181544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).