(3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C30H28F2N8O — CID 139474885

About (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 139474885) has the molecular formula C30H28F2N8O and a molecular weight of 554.61 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
• PubChem CID: 139474885
• Molecular Formula: C30H28F2N8O
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
• SMILES: CN1CCC(n2c(C(=O)N3CC(F)(F)C3)cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc32)C1
• InChI: InChI=1S/C30H28F2N8O/c1-38-11-9-24(16-38)40-25-13-21(3-2-20(25)12-26(40)29(41)39-17-30(31,32)18-39)28-33-10-8-27(37-28)36-23-6-4-19(5-7-23)22-14-34-35-15-22/h2-8,10,12-15,24H,9,11,16-18H2,1H3,(H,34,35)(H,33,36,37)
• InChIKey: PREAFVQUKQQNFR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 139474885) is (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is CN1CCC(n2c(C(=O)N3CC(F)(F)C3)cc3ccc(-c4nccc(Nc5ccc(-c6cn[nH]c6)cc5)n4)cc32)C1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

The InChIKey is PREAFVQUKQQNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N8O/c1-38-11-9-24(16-38)40-25-13-21(3-2-20(25)12-26(40)29(41)39-17-30(31,32)18-39)28-33-10-8-27(37-28)36-23-6-4-19(5-7-23)22-14-34-35-15-22/h2-8,10,12-15,24H,9,11,16-18H2,1H3,(H,34,35)(H,33,36,37).

What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 554.61 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[1-(1-methylpyrrolidin-3-yl)-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 139474885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).