2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide

C₅₁H₄₉F₃N₁₂O₅ — CID 156506177

About 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide (PubChem CID 156506177) has the molecular formula C₅₁H₄₉F₃N₁₂O₅ and a molecular weight of 967.03 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide.

Molecular Properties

• Compound Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
• PubChem CID: 156506177
• Molecular Formula: C₅₁H₄₉F₃N₁₂O₅
• Molecular Weight: 967.03 g/mol
• Exact Mass: 966.39
• IUPAC Name: 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide
• SMILES: Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc4)C5)CC3(F)F)cc21
• InChI: InChI=1S/C51H49F3N12O5/c1-60-40-21-31(9-12-34(40)46(59-60)65-18-14-42(67)58-49(65)71)37-13-17-61(28-51(37,53)54)23-43(68)64-26-50(27-64)24-63(25-50)33-10-7-30(8-11-33)32-19-35-36(38(52)20-32)22-66(48(35)70)45(44-39-5-4-16-62(39)29-56-44)47(69)57-41-6-2-3-15-55-41/h2-3,6-12,15,19-21,29,37,45H,4-5,13-14,16-18,22-28H2,1H3,(H,55,57,69)(H,58,67,71)
• InChIKey: JVFQOWRMABFNRB-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 174.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.03
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?

The IUPAC name of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide (CID 156506177) is 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide.

What is the SMILES notation for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?

The canonical SMILES for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide is Cn1nc(N2CCC(=O)NC2=O)c2ccc(C3CCN(CC(=O)N4CC5(C4)CN(c4ccc(-c6cc(F)c7c(c6)C(=O)N(C(C(=O)Nc6ccccn6)c6ncn8c6CCC8)C7)cc4)C5)CC3(F)F)cc21.

What is the InChIKey of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?

The InChIKey is JVFQOWRMABFNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49F3N12O5/c1-60-40-21-31(9-12-34(40)46(59-60)65-18-14-42(67)58-49(65)71)37-13-17-61(28-51(37,53)54)23-43(68)64-26-50(27-64)24-63(25-50)33-10-7-30(8-11-33)32-19-35-36(38(52)20-32)22-66(48(35)70)45(44-39-5-4-16-62(39)29-56-44)47(69)57-41-6-2-3-15-55-41/h2-3,6-12,15,19-21,29,37,45H,4-5,13-14,16-18,22-28H2,1H3,(H,55,57,69)(H,58,67,71).

What are the key properties of 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide?

2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide has a molecular weight of 967.03 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl)-2-[5-[4-[2-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3,3-difluoropiperidin-1-yl]acetyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]-N-pyridin-2-ylacetamide is sourced from PubChem (CID 156506177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156506177 — identifiers, structure, computed properties (public domain)

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