3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C40H42Cl2FN7O5S — CID 153351718

About 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153351718) has the molecular formula C40H42Cl2FN7O5S and a molecular weight of 822.79 g/mol. Its IUPAC name is 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153351718
• Molecular Formula: C40H42Cl2FN7O5S
• Molecular Weight: 822.79 g/mol
• Exact Mass: 821.23
• IUPAC Name: 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C40H42Cl2FN7O5S/c1-23(36-29(41)9-10-30(43)37(36)42)55-32-18-24(19-45-38(32)44)25-20-46-50(21-25)26-13-15-48(16-14-26)35(52)8-3-2-4-17-56-33-7-5-6-27-28(33)22-49(40(27)54)31-11-12-34(51)47-39(31)53/h5-7,9-10,18-21,23,26,31H,2-4,8,11-17,22H2,1H3,(H2,44,45)(H,47,51,53)/t23-,31?/m1/s1
• InChIKey: ZNTCOJGLINIISL-WNEYBHKTSA-N
• XLogP: 7.39
• TPSA: 152.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153351718) is 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H](Oc1cc(-c2cnn(C3CCN(C(=O)CCCCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.

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

The InChIKey is ZNTCOJGLINIISL-WNEYBHKTSA-N. The full InChI is InChI=1S/C40H42Cl2FN7O5S/c1-23(36-29(41)9-10-30(43)37(36)42)55-32-18-24(19-45-38(32)44)25-20-46-50(21-25)26-13-15-48(16-14-26)35(52)8-3-2-4-17-56-33-7-5-6-27-28(33)22-49(40(27)54)31-11-12-34(51)47-39(31)53/h5-7,9-10,18-21,23,26,31H,2-4,8,11-17,22H2,1H3,(H2,44,45)(H,47,51,53)/t23-,31?/m1/s1.

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

3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 822.79 g/mol, XLogP of 7.39, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-[4-[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153351718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).