cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

C27H27F2N7O3S — CID 164573049

About cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone

cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 164573049) has the molecular formula C27H27F2N7O3S and a molecular weight of 567.62 g/mol. Its IUPAC name is cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

• Compound Name: cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• PubChem CID: 164573049
• Molecular Formula: C27H27F2N7O3S
• Molecular Weight: 567.62 g/mol
• Exact Mass: 567.19
• IUPAC Name: cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
• SMILES: Cc1ccc(S(=O)(=O)n2c(-c3cnn(C(F)F)c3)cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc32)cc1
• InChI: InChI=1S/C27H27F2N7O3S/c1-16-2-8-21(9-3-16)40(38,39)36-23(18-11-32-34(12-18)27(28)29)10-22-24(30-15-31-25(22)36)33-13-19-6-7-20(14-33)35(19)26(37)17-4-5-17/h2-3,8-12,15,17,19-20,27H,4-7,13-14H2,1H3
• InChIKey: AFZXQYWJSMZMKZ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 106.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.62
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The IUPAC name of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone (CID 164573049) is cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone.

What is the SMILES notation for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The canonical SMILES for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is Cc1ccc(S(=O)(=O)n2c(-c3cnn(C(F)F)c3)cc3c(N4CC5CCC(C4)N5C(=O)C4CC4)ncnc32)cc1.

What is the InChIKey of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

The InChIKey is AFZXQYWJSMZMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O3S/c1-16-2-8-21(9-3-16)40(38,39)36-23(18-11-32-34(12-18)27(28)29)10-22-24(30-15-31-25(22)36)33-13-19-6-7-20(14-33)35(19)26(37)17-4-5-17/h2-3,8-12,15,17,19-20,27H,4-7,13-14H2,1H3.

What are the key properties of cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone?

cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 567.62 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[3-[6-[1-(difluoromethyl)pyrazol-4-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 164573049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).