[3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C28H22F2N6O — CID 166041729

About [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

[3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 166041729) has the molecular formula C28H22F2N6O and a molecular weight of 496.52 g/mol. Its IUPAC name is [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

• Compound Name: [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
• PubChem CID: 166041729
• Molecular Formula: C28H22F2N6O
• Molecular Weight: 496.52 g/mol
• Exact Mass: 496.18
• IUPAC Name: [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
• SMILES: Cn1c(C(=O)C2CC(=C(F)F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21
• InChI: InChI=1S/C28H22F2N6O/c1-36-23-13-18(3-2-17(23)12-24(36)26(37)19-10-20(11-19)27(29)30)28-31-9-8-25(35-28)34-22-6-4-16(5-7-22)21-14-32-33-15-21/h2-9,12-15,19H,10-11H2,1H3,(H,32,33)(H,31,34,35)
• InChIKey: HBZIGWHHNWJXQZ-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.52
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 166041729) is [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

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

The canonical SMILES for [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)C2CC(=C(F)F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc21.

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

The InChIKey is HBZIGWHHNWJXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O/c1-36-23-13-18(3-2-17(23)12-24(36)26(37)19-10-20(11-19)27(29)30)28-31-9-8-25(35-28)34-22-6-4-16(5-7-22)21-14-32-33-15-21/h2-9,12-15,19H,10-11H2,1H3,(H,32,33)(H,31,34,35).

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

[3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 496.52 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethylidene)cyclobutyl]-[1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 166041729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).