2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

C32H33F2N7O3 — CID 118537374

About 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile

2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 118537374) has the molecular formula C32H33F2N7O3 and a molecular weight of 601.66 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• PubChem CID: 118537374
• Molecular Formula: C32H33F2N7O3
• Molecular Weight: 601.66 g/mol
• Exact Mass: 601.26
• IUPAC Name: 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile
• SMILES: COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1
• InChI: InChI=1S/C32H33F2N7O3/c1-42-28-13-20(2-4-26(28)41-10-8-40(9-11-41)23-16-43-17-23)25-14-24-30(37-19-38-31(24)39-25)21-3-5-27(22(12-21)15-35)44-29-6-7-36-18-32(29,33)34/h2-5,12-14,19,23,29,36H,6-11,16-18H2,1H3,(H,37,38,39)
• InChIKey: WTRFGRRHMCNXPV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 111.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The IUPAC name of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile (CID 118537374) is 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile.

What is the SMILES notation for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The canonical SMILES for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is COc1cc(-c2cc3c(-c4ccc(OC5CCNCC5(F)F)c(C#N)c4)ncnc3[nH]2)ccc1N1CCN(C2COC2)CC1.

What is the InChIKey of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

The InChIKey is WTRFGRRHMCNXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7O3/c1-42-28-13-20(2-4-26(28)41-10-8-40(9-11-41)23-16-43-17-23)25-14-24-30(37-19-38-31(24)39-25)21-3-5-27(22(12-21)15-35)44-29-6-7-36-18-32(29,33)34/h2-5,12-14,19,23,29,36H,6-11,16-18H2,1H3,(H,37,38,39).

What are the key properties of 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile?

2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile has a molecular weight of 601.66 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-difluoropiperidin-4-yl)oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 118537374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).