2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C98H103F2N17O10 — CID 158411567

About 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile

2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158411567) has the molecular formula C98H103F2N17O10 and a molecular weight of 1717.01 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 158411567
• Molecular Formula: C98H103F2N17O10
• Molecular Weight: 1717.01 g/mol
• Exact Mass: 1715.80
• IUPAC Name: 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(N5CC[C@@H](O)C5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H34F2N6O3.C33H35N5O4.C32H34N6O3/c1-42-30-15-21(2-4-28(30)41-12-10-40(11-13-41)24-18-43-19-24)27-16-25-26(39-27)6-9-38-32(25)22-3-5-29(23(14-22)17-36)44-31-7-8-37-20-33(31,34)35;1-39-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-41-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)42-26-7-14-40-15-8-26;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/h2-6,9,14-16,24,31,37,39H,7-8,10-13,18-20H2,1H3;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: GZJMSKULPNPZFS-ZEZOVTIDSA-N
• XLogP: 13.40
• TPSA: 295.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.01
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158411567) is 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(-c2cc3c(-c4ccc(N5CC[C@@H](O)C5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.COc1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is GZJMSKULPNPZFS-ZEZOVTIDSA-N. The full InChI is InChI=1S/C33H34F2N6O3.C33H35N5O4.C32H34N6O3/c1-42-30-15-21(2-4-28(30)41-12-10-40(11-13-41)24-18-43-19-24)27-16-25-26(39-27)6-9-38-32(25)22-3-5-29(23(14-22)17-36)44-31-7-8-37-20-33(31,34)35;1-39-32-17-22(2-4-30(32)38-12-10-37(11-13-38)25-20-41-21-25)29-18-27-28(36-29)6-9-35-33(27)23-3-5-31(24(16-23)19-34)42-26-7-14-40-15-8-26;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/h2-6,9,14-16,24,31,37,39H,7-8,10-13,18-20H2,1H3;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-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1717.01 g/mol, XLogP of 13.40, 20 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropiperidin-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;5-[2-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158411567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).