(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C31H33F2N9O4 — CID 166112579

About (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 166112579) has the molecular formula C31H33F2N9O4 and a molecular weight of 633.66 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 166112579
• Molecular Formula: C31H33F2N9O4
• Molecular Weight: 633.66 g/mol
• Exact Mass: 633.26
• IUPAC Name: (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• SMILES: C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(CC5CN(C(=O)C6CN(c7ccc(C8CCC(=O)NC8=O)cn7)C6)C5)c4)c3C[C@@H]1C2(F)F
• InChI: InChI=1S/C31H33F2N9O4/c1-30-7-22-21(6-23(30)31(30,32)33)26(39-38-22)28(45)36-19-9-35-42(15-19)12-16-10-41(11-16)29(46)18-13-40(14-18)24-4-2-17(8-34-24)20-3-5-25(43)37-27(20)44/h2,4,8-9,15-16,18,20,23H,3,5-7,10-14H2,1H3,(H,36,45)(H,38,39)(H,37,43,44)/t20?,23-,30+/m0/s1
• InChIKey: CIIQVUPJARKJDB-OXUGMELASA-N
• XLogP: 1.74
• TPSA: 158.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.66
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The IUPAC name of (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 166112579) is (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide.

What is the SMILES notation for (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The canonical SMILES for (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn(CC5CN(C(=O)C6CN(c7ccc(C8CCC(=O)NC8=O)cn7)C6)C5)c4)c3C[C@@H]1C2(F)F.

What is the InChIKey of (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is CIIQVUPJARKJDB-OXUGMELASA-N. The full InChI is InChI=1S/C31H33F2N9O4/c1-30-7-22-21(6-23(30)31(30,32)33)26(39-38-22)28(45)36-19-9-35-42(15-19)12-16-10-41(11-16)29(46)18-13-40(14-18)24-4-2-17(8-34-24)20-3-5-25(43)37-27(20)44/h2,4,8-9,15-16,18,20,23H,3,5-7,10-14H2,1H3,(H,36,45)(H,38,39)(H,37,43,44)/t20?,23-,30+/m0/s1.

What are the key properties of (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

(4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 633.66 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-N-[1-[[1-[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]azetidine-3-carbonyl]azetidin-3-yl]methyl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 166112579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).