2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C100H105F2N17O13S — CID 158922971

About 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 158922971) has the molecular formula C100H105F2N17O13S and a molecular weight of 1823.11 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 158922971
• Molecular Formula: C100H105F2N17O13S
• Molecular Weight: 1823.11 g/mol
• Exact Mass: 1821.78
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(N5CC[C@@H](O)C5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCS(=O)(=O)CC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C35H36F2N6O5.C33H35N5O5S.C32H34N6O3/c1-46-31-15-22(2-4-29(31)42-12-10-41(11-13-42)25-19-47-20-25)28-16-26-27(40-28)6-8-39-34(26)23-3-5-30(24(14-23)17-38)48-32-7-9-43(33(45)18-44)21-35(32,36)37;1-41-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-42-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)43-26-7-14-44(39,40)15-8-26;1-40-31-15-21(2-5-30(31)37-12-10-36(11-13-37)24-19-41-20-24)28-16-26-27(35-28)6-8-34-32(26)22-3-4-29(23(14-22)17-33)38-9-7-25(39)18-38/h2-6,8,14-16,25,32,40,44H,7,9-13,18-21H2,1H3;2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3;2-6,8,14-16,24-25,35,39H,7,9-13,18-20H2,1H3/t;;25-/m..1/s1
• InChIKey: JIBMQNTYOCRVFN-ZEZOVTIDSA-N
• XLogP: 12.03
• TPSA: 348.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.11
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 158922971) is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(N5CC[C@@H](O)C5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCN(C(=O)CO)CC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCS(=O)(=O)CC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is JIBMQNTYOCRVFN-ZEZOVTIDSA-N. The full InChI is InChI=1S/C35H36F2N6O5.C33H35N5O5S.C32H34N6O3/c1-46-31-15-22(2-4-29(31)42-12-10-41(11-13-42)25-19-47-20-25)28-16-26-27(40-28)6-8-39-34(26)23-3-5-30(24(14-23)17-38)48-32-7-9-43(33(45)18-44)21-35(32,36)37;1-41-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-42-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)43-26-7-14-44(39,40)15-8-26;1-40-31-15-21(2-5-30(31)37-12-10-36(11-13-37)24-19-41-20-24)28-16-26-27(35-28)6-8-34-32(26)22-3-4-29(23(14-22)17-33)38-9-7-25(39)18-38/h2-6,8,14-16,25,32,40,44H,7,9-13,18-21H2,1H3;2-6,9,16-18,25-26,36H,7-8,10-15,20-21H2,1H3;2-6,8,14-16,24-25,35,39H,7,9-13,18-20H2,1H3/t;;25-/m..1/s1.

What are the key properties of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1823.11 g/mol, XLogP of 12.03, 21 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(1,1-dioxothian-4-yl)oxy-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-[(3R)-3-hydroxypyrrolidin-1-yl]-5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 158922971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).