(3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H54Cl2FN9O5 — CID 175160745

About (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175160745) has the molecular formula C46H54Cl2FN9O5 and a molecular weight of 902.90 g/mol. Its IUPAC name is (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175160745
• Molecular Formula: C46H54Cl2FN9O5
• Molecular Weight: 902.90 g/mol
• Exact Mass: 901.36
• IUPAC Name: (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Nc1ncc(-c2cnn(C3CCN(CCCCCCCC(=O)N4CC(CNc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C46H54Cl2FN9O5/c47-36-10-11-37(49)43(48)34(36)16-20-63-40-21-30(23-52-44(40)50)31-24-53-58(27-31)32-14-18-55(19-15-32)17-5-3-1-2-4-9-42(60)56-25-29(26-56)22-51-38-8-6-7-33-35(38)28-57(46(33)62)39-12-13-41(59)54-45(39)61/h6-8,10-11,21,23-24,27,29,32,39,51H,1-5,9,12-20,22,25-26,28H2,(H2,50,52)(H,54,59,61)/t39-/m0/s1
• InChIKey: KLYMTTQLVMIPQF-KDXMTYKHSA-N
• XLogP: 6.90
• TPSA: 168.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.90
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175160745) is (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Nc1ncc(-c2cnn(C3CCN(CCCCCCCC(=O)N4CC(CNc5cccc6c5CN([C@H]5CCC(=O)NC5=O)C6=O)C4)CC3)c2)cc1OCCc1c(Cl)ccc(F)c1Cl.

What is the InChIKey of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is KLYMTTQLVMIPQF-KDXMTYKHSA-N. The full InChI is InChI=1S/C46H54Cl2FN9O5/c47-36-10-11-37(49)43(48)34(36)16-20-63-40-21-30(23-52-44(40)50)31-24-53-58(27-31)32-14-18-55(19-15-32)17-5-3-1-2-4-9-42(60)56-25-29(26-56)22-51-38-8-6-7-33-35(38)28-57(46(33)62)39-12-13-41(59)54-45(39)61/h6-8,10-11,21,23-24,27,29,32,39,51H,1-5,9,12-20,22,25-26,28H2,(H2,50,52)(H,54,59,61)/t39-/m0/s1.

What are the key properties of (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 902.90 g/mol, XLogP of 6.90, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[7-[[1-[8-[4-[4-[6-amino-5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]octanoyl]azetidin-3-yl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175160745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).