(4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

C36H43F2N9O4 — CID 175819479

About (4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide

(4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (PubChem CID 175819479) has the molecular formula C36H43F2N9O4 and a molecular weight of 703.80 g/mol. Its IUPAC name is (4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]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-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide
• PubChem CID: 175819479
• Molecular Formula: C36H43F2N9O4
• Molecular Weight: 703.80 g/mol
• Exact Mass: 703.34
• IUPAC Name: (4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]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(C5CCN(CC6CCN(c7ccc(C(=O)N[C@@H]8CCC(=O)NC8=O)cc7)CC6)CC5)c4)c3C[C@@H]1C2(F)F
• InChI: InChI=1S/C36H43F2N9O4/c1-35-17-28-26(16-29(35)36(35,37)38)31(44-43-28)34(51)40-23-18-39-47(20-23)25-10-12-45(13-11-25)19-21-8-14-46(15-9-21)24-4-2-22(3-5-24)32(49)41-27-6-7-30(48)42-33(27)50/h2-5,18,20-21,25,27,29H,6-17,19H2,1H3,(H,40,51)(H,41,49)(H,43,44)(H,42,48,50)/t27-,29+,35-/m1/s1
• InChIKey: XNFTUNOSPGHDFR-JWGWHHJOSA-N
• XLogP: 3.32
• TPSA: 157.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.80
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
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-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]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-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide (CID 175819479) is (4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]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-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]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-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]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(C5CCN(CC6CCN(c7ccc(C(=O)N[C@@H]8CCC(=O)NC8=O)cc7)CC6)CC5)c4)c3C[C@@H]1C2(F)F.

What is the InChIKey of (4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide?

The InChIKey is XNFTUNOSPGHDFR-JWGWHHJOSA-N. The full InChI is InChI=1S/C36H43F2N9O4/c1-35-17-28-26(16-29(35)36(35,37)38)31(44-43-28)34(51)40-23-18-39-47(20-23)25-10-12-45(13-11-25)19-21-8-14-46(15-9-21)24-4-2-22(3-5-24)32(49)41-27-6-7-30(48)42-33(27)50/h2-5,18,20-21,25,27,29H,6-17,19H2,1H3,(H,40,51)(H,41,49)(H,43,44)(H,42,48,50)/t27-,29+,35-/m1/s1.

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

(4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide has a molecular weight of 703.80 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR)-N-[1-[1-[[1-[4-[[(3R)-2,6-dioxopiperidin-3-yl]carbamoyl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]-5,5-difluoro-5a-methyl-1,4,4a,6-tetrahydrocyclopropa[f]indazole-3-carboxamide is sourced from PubChem (CID 175819479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).