(3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H58F4N12O4 — CID 171657368

About (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657368) has the molecular formula C52H58F4N12O4 and a molecular weight of 991.11 g/mol. Its IUPAC name is (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171657368
• Molecular Formula: C52H58F4N12O4
• Molecular Weight: 991.11 g/mol
• Exact Mass: 990.46
• IUPAC Name: (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CC6(CCN(CC7(COc8nc(N9CC%10CCC(C9)N%10)c9cnc(-c%10cc%11[nH]ncc%11cc%10C(F)(F)F)c(F)c9n8)CC7)CC6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C52H58F4N12O4/c53-43-44(37-19-40-31(22-58-63-40)18-39(37)52(54,55)56)57-23-38-45(43)61-49(62-46(38)67-26-33-1-2-34(27-67)59-33)72-29-51(7-8-51)28-65-11-9-50(10-12-65)20-30(21-50)24-64-13-15-66(16-14-64)35-3-4-36-32(17-35)25-68(48(36)71)41-5-6-42(69)60-47(41)70/h3-4,17-19,22-23,30,33-34,41,59H,1-2,5-16,20-21,24-29H2,(H,58,63)(H,60,69,70)/t33?,34?,41-/m0/s1
• InChIKey: NKHIDDGQLMOMKE-IUYCZOCDSA-N
• XLogP: 5.90
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.11
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657368) is (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CC6(CCN(CC7(COc8nc(N9CC%10CCC(C9)N%10)c9cnc(-c%10cc%11[nH]ncc%11cc%10C(F)(F)F)c(F)c9n8)CC7)CC6)C5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NKHIDDGQLMOMKE-IUYCZOCDSA-N. The full InChI is InChI=1S/C52H58F4N12O4/c53-43-44(37-19-40-31(22-58-63-40)18-39(37)52(54,55)56)57-23-38-45(43)61-49(62-46(38)67-26-33-1-2-34(27-67)59-33)72-29-51(7-8-51)28-65-11-9-50(10-12-65)20-30(21-50)24-64-13-15-66(16-14-64)35-3-4-36-32(17-35)25-68(48(36)71)41-5-6-42(69)60-47(41)70/h3-4,17-19,22-23,30,33-34,41,59H,1-2,5-16,20-21,24-29H2,(H,58,63)(H,60,69,70)/t33?,34?,41-/m0/s1.

What are the key properties of (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 991.11 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[4-[[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-[5-(trifluoromethyl)-1H-indazol-6-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).