N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

C39H39ClF3N9O5 — CID 168871661

About N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (PubChem CID 168871661) has the molecular formula C39H39ClF3N9O5 and a molecular weight of 806.25 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
• PubChem CID: 168871661
• Molecular Formula: C39H39ClF3N9O5
• Molecular Weight: 806.25 g/mol
• Exact Mass: 805.27
• IUPAC Name: N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
• SMILES: O=C1CCC(N2Cc3c(ccc(CN4CCC(N5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)c3F)C2=O)C(=O)N1
• InChI: InChI=1S/C39H39ClF3N9O5/c40-39(42,43)57-27-4-2-25(3-5-27)46-36(54)24-19-29(31-9-12-45-48-31)35(44-20-24)51-17-15-50(16-18-51)26-10-13-49(14-11-26)21-23-1-6-28-30(34(23)41)22-52(38(28)56)32-7-8-33(53)47-37(32)55/h1-6,9,12,19-20,26,32H,7-8,10-11,13-18,21-22H2,(H,45,48)(H,46,54)(H,47,53,55)
• InChIKey: ARXMNYKZDSABRQ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 156.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	806.25
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide (CID 168871661) is N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is O=C1CCC(N2Cc3c(ccc(CN4CCC(N5CCN(c6ncc(C(=O)Nc7ccc(OC(F)(F)Cl)cc7)cc6-c6ccn[nH]6)CC5)CC4)c3F)C2=O)C(=O)N1.

What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

The InChIKey is ARXMNYKZDSABRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClF3N9O5/c40-39(42,43)57-27-4-2-25(3-5-27)46-36(54)24-19-29(31-9-12-45-48-31)35(44-20-24)51-17-15-50(16-18-51)26-10-13-49(14-11-26)21-23-1-6-28-30(34(23)41)22-52(38(28)56)32-7-8-33(53)47-37(32)55/h1-6,9,12,19-20,26,32H,7-8,10-11,13-18,21-22H2,(H,45,48)(H,46,54)(H,47,53,55).

What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide?

N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide has a molecular weight of 806.25 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[chloro(difluoro)methoxy]phenyl]-6-[4-[1-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]piperidin-4-yl]piperazin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide is sourced from PubChem (CID 168871661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).