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

C33H34F2N6O3 — CID 118551857

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-(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 (PubChem CID 118551857) has the molecular formula C33H34F2N6O3 and a molecular weight of 600.67 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.

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
• PubChem CID: 118551857
• Molecular Formula: C33H34F2N6O3
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.27
• 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
• SMILES: COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5(F)F)c(C#N)c4)nccc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C33H34F2N6O3/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/h2-6,9,14-16,24,31,37,39H,7-8,10-13,18-20H2,1H3
• InChIKey: DXXBOAHOIVUQPC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 98.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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?

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 (CID 118551857) 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.

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?

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 is COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5(F)F)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?

The InChIKey is DXXBOAHOIVUQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F2N6O3/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/h2-6,9,14-16,24,31,37,39H,7-8,10-13,18-20H2,1H3.

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-(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 has a molecular weight of 600.67 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 118551857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).