2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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

C98H99F4N15O12S — CID 159382570

About 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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 (PubChem CID 159382570) has the molecular formula C98H99F4N15O12S and a molecular weight of 1787.02 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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.

Molecular Properties

• Compound Name: 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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
• PubChem CID: 159382570
• Molecular Formula: C98H99F4N15O12S
• Molecular Weight: 1787.02 g/mol
• Exact Mass: 1785.73
• IUPAC Name: 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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
• SMILES: 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(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OCC1CC1
• InChI: InChI=1S/C35H36F2N6O5.C33H33F2N5O5S.C30H30N4O2/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;1-43-30-15-21(2-4-28(30)40-11-9-39(10-12-40)24-18-44-19-24)27-16-25-26(38-27)6-8-37-32(25)22-3-5-29(23(14-22)17-36)45-31-7-13-46(41,42)20-33(31,34)35;31-19-24-17-23(7-10-29(24)36-20-21-3-4-21)30-26-18-28(33-27(26)11-12-32-30)22-5-8-25(9-6-22)35-16-15-34-13-1-2-14-34/h2-6,8,14-16,25,32,40,44H,7,9-13,18-21H2,1H3;2-6,8,14-16,24,31,38H,7,9-13,18-20H2,1H3;5-12,17-18,21,33H,1-4,13-16,20H2
• InChIKey: LLCGWZMONBDSER-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 322.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1787.02
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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?

The IUPAC name of 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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 (CID 159382570) is 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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.

What is the SMILES notation for 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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?

The canonical SMILES for 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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 is 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(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(OCCN5CCCC5)cc4)cc23)ccc1OCC1CC1.

What is the InChIKey of 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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?

The InChIKey is LLCGWZMONBDSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O5.C33H33F2N5O5S.C30H30N4O2/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;1-43-30-15-21(2-4-28(30)40-11-9-39(10-12-40)24-18-44-19-24)27-16-25-26(38-27)6-8-37-32(25)22-3-5-29(23(14-22)17-36)45-31-7-13-46(41,42)20-33(31,34)35;31-19-24-17-23(7-10-29(24)36-20-21-3-4-21)30-26-18-28(33-27(26)11-12-32-30)22-5-8-25(9-6-22)35-16-15-34-13-1-2-14-34/h2-6,8,14-16,25,32,40,44H,7,9-13,18-21H2,1H3;2-6,8,14-16,24,31,38H,7,9-13,18-20H2,1H3;5-12,17-18,21,33H,1-4,13-16,20H2.

What are the key properties of 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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 has a molecular weight of 1787.02 g/mol, XLogP of 14.44, 24 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclopropylmethoxy)-5-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;2-(3,3-difluoro-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-[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 is sourced from PubChem (CID 159382570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).