2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

C95H94F6N14O15S3 — CID 163719954

About 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone

2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (PubChem CID 163719954) has the molecular formula C95H94F6N14O15S3 and a molecular weight of 1882.07 g/mol. Its IUPAC name is 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

Molecular Properties

• Compound Name: 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• PubChem CID: 163719954
• Molecular Formula: C95H94F6N14O15S3
• Molecular Weight: 1882.07 g/mol
• Exact Mass: 1880.61
• IUPAC Name: 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
• SMILES: CC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3nc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)C[C@@H]4COC[C@H]4N)cnc23)c1.CC(F)Oc1cccc(-c2nn(C)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CCn1nc(-c2cccc(OC(C)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21
• InChI: InChI=1S/C27H25F2N3O4S.C25H23F2N5O3.C22H24FN3O4S.C21H22FN3O4S/c1-17(28)36-21-5-3-4-18(12-21)22-15-32(20-8-6-19(29)7-9-20)26-25(22)30-14-23(31-26)24(33)13-27(2)10-11-37(34,35)16-27;1-14(26)35-19-4-2-3-15(5-19)20-11-32(25-30-9-18(27)10-31-25)22-6-16(8-29-24(20)22)23(33)7-17-12-34-13-21(17)28;1-4-26-18-9-16(19(27)10-22(3)12-31(28,29)13-22)11-24-21(18)20(25-26)15-6-5-7-17(8-15)30-14(2)23;1-13(22)29-16-6-4-5-14(7-16)19-20-17(25(3)24-19)8-15(10-23-20)18(26)9-21(2)11-30(27,28)12-21/h3-9,12,14-15,17H,10-11,13,16H2,1-2H3;2-6,8-11,14,17,21H,7,12-13,28H2,1H3;5-9,11,14H,4,10,12-13H2,1-3H3;4-8,10,13H,9,11-12H2,1-3H3/t17?,27-;14?,17-,21-;;/m11../s1
• InChIKey: KQRIJWBMFBDIOM-NTFVJIIBSA-N
• XLogP: 16.34
• TPSA: 378.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1882.07
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The IUPAC name of 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone (CID 163719954) is 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone.

What is the SMILES notation for 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The canonical SMILES for 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is CC(F)Oc1cccc(-c2cn(-c3ccc(F)cc3)c3nc(C(=O)C[C@@]4(C)CCS(=O)(=O)C4)cnc23)c1.CC(F)Oc1cccc(-c2cn(-c3ncc(F)cn3)c3cc(C(=O)C[C@@H]4COC[C@H]4N)cnc23)c1.CC(F)Oc1cccc(-c2nn(C)c3cc(C(=O)CC4(C)CS(=O)(=O)C4)cnc23)c1.CCn1nc(-c2cccc(OC(C)F)c2)c2ncc(C(=O)CC3(C)CS(=O)(=O)C3)cc21.

What is the InChIKey of 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

The InChIKey is KQRIJWBMFBDIOM-NTFVJIIBSA-N. The full InChI is InChI=1S/C27H25F2N3O4S.C25H23F2N5O3.C22H24FN3O4S.C21H22FN3O4S/c1-17(28)36-21-5-3-4-18(12-21)22-15-32(20-8-6-19(29)7-9-20)26-25(22)30-14-23(31-26)24(33)13-27(2)10-11-37(34,35)16-27;1-14(26)35-19-4-2-3-15(5-19)20-11-32(25-30-9-18(27)10-31-25)22-6-16(8-29-24(20)22)23(33)7-17-12-34-13-21(17)28;1-4-26-18-9-16(19(27)10-22(3)12-31(28,29)13-22)11-24-21(18)20(25-26)15-6-5-7-17(8-15)30-14(2)23;1-13(22)29-16-6-4-5-14(7-16)19-20-17(25(3)24-19)8-15(10-23-20)18(26)9-21(2)11-30(27,28)12-21/h3-9,12,14-15,17H,10-11,13,16H2,1-2H3;2-6,8-11,14,17,21H,7,12-13,28H2,1H3;5-9,11,14H,4,10,12-13H2,1-3H3;4-8,10,13H,9,11-12H2,1-3H3/t17?,27-;14?,17-,21-;;/m11../s1.

What are the key properties of 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone?

2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone has a molecular weight of 1882.07 g/mol, XLogP of 16.34, 27 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-4-aminooxolan-3-yl]-1-[3-[3-(1-fluoroethoxy)phenyl]-1-(5-fluoropyrimidin-2-yl)pyrrolo[3,2-b]pyridin-6-yl]ethanone;1-[1-ethyl-3-[3-(1-fluoroethoxy)phenyl]pyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone;1-[7-[3-(1-fluoroethoxy)phenyl]-5-(4-fluorophenyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]ethanone;1-[3-[3-(1-fluoroethoxy)phenyl]-1-methylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone is sourced from PubChem (CID 163719954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).