(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone

C27H20F5N7O — CID 139465625

About (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 139465625) has the molecular formula C27H20F5N7O and a molecular weight of 553.50 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone
• PubChem CID: 139465625
• Molecular Formula: C27H20F5N7O
• Molecular Weight: 553.50 g/mol
• Exact Mass: 553.16
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone
• SMILES: Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(C(F)(F)F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
• InChI: InChI=1S/C27H20F5N7O/c1-38-21-9-17(3-2-16(21)8-22(38)25(40)39-13-26(28,29)14-39)23-33-12-20(27(30,31)32)24(37-23)36-19-6-4-15(5-7-19)18-10-34-35-11-18/h2-12H,13-14H2,1H3,(H,34,35)(H,33,36,37)
• InChIKey: WAQQYPOOMATXGW-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone (CID 139465625) is (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3ncc(C(F)(F)F)c(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone?

The InChIKey is WAQQYPOOMATXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F5N7O/c1-38-21-9-17(3-2-16(21)8-22(38)25(40)39-13-26(28,29)14-39)23-33-12-20(27(30,31)32)24(37-23)36-19-6-4-15(5-7-19)18-10-34-35-11-18/h2-12H,13-14H2,1H3,(H,34,35)(H,33,36,37).

What are the key properties of (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 553.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 139465625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).