[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone

C26H25F3N8O — CID 166951034

About [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone

[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone (PubChem CID 166951034) has the molecular formula C26H25F3N8O and a molecular weight of 522.54 g/mol. Its IUPAC name is [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
• PubChem CID: 166951034
• Molecular Formula: C26H25F3N8O
• Molecular Weight: 522.54 g/mol
• Exact Mass: 522.21
• IUPAC Name: [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone
• SMILES: Cn1c(C(=O)N2CC(C(F)(F)F)C2)cc2c1CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2
• InChI: InChI=1S/C26H25F3N8O/c1-35-21(24(38)37-13-19(14-37)26(27,28)29)10-17-7-9-36(15-22(17)35)25-30-8-6-23(34-25)33-20-4-2-16(3-5-20)18-11-31-32-12-18/h2-6,8,10-12,19H,7,9,13-15H2,1H3,(H,31,32)(H,30,33,34)
• InChIKey: ALFUJJOSKYYEEJ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

The IUPAC name of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone (CID 166951034) is [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone.

What is the SMILES notation for [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

The canonical SMILES for [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone is Cn1c(C(=O)N2CC(C(F)(F)F)C2)cc2c1CN(c1nccc(Nc3ccc(-c4cn[nH]c4)cc3)n1)CC2.

What is the InChIKey of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

The InChIKey is ALFUJJOSKYYEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N8O/c1-35-21(24(38)37-13-19(14-37)26(27,28)29)10-17-7-9-36(15-22(17)35)25-30-8-6-23(34-25)33-20-4-2-16(3-5-20)18-11-31-32-12-18/h2-6,8,10-12,19H,7,9,13-15H2,1H3,(H,31,32)(H,30,33,34).

What are the key properties of [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone?

[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone has a molecular weight of 522.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-[3-(trifluoromethyl)azetidin-1-yl]methanone is sourced from PubChem (CID 166951034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).