4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H37F2N7O4 — CID 146598467

IUPAC4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cn(C2CCN(CCCC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C30H37F2N7O4/c31-27(32)26-21(33)17-38(35-26)19-10-13-36(14-11-19)12-2-3-18-8-15-37(16-9-18)22-5-1-4-20-25(22)30(43)39(29(20)42)23-6-7-24(40)34-28(23)41/h1,4-5,17-19,23,27H,2-3,6-16,33H2,(H,34,40,41)
InChIKeyUQGVQFZWEWDWCE-UHFFFAOYSA-N
MW597.67 g/mol
LogP3.14
Rot. Bonds8

About 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146598467) has the molecular formula C30H37F2N7O4 and a molecular weight of 597.67 g/mol. Its IUPAC name is 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID146598467
Molecular FormulaC30H37F2N7O4
Molecular Weight597.67 g/mol
Exact Mass597.29
IUPAC Name4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1cn(C2CCN(CCCC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F
InChIInChI=1S/C30H37F2N7O4/c31-27(32)26-21(33)17-38(35-26)19-10-13-36(14-11-19)12-2-3-18-8-15-37(16-9-18)22-5-1-4-20-25(22)30(43)39(29(20)42)23-6-7-24(40)34-28(23)41/h1,4-5,17-19,23,27H,2-3,6-16,33H2,(H,34,40,41)
InChIKeyUQGVQFZWEWDWCE-UHFFFAOYSA-N
XLogP3.14
TPSA133.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 146598467) is 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1cn(C2CCN(CCCC3CCN(c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1C(F)F.
What is the InChIKey of 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is UQGVQFZWEWDWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O4/c31-27(32)26-21(33)17-38(35-26)19-10-13-36(14-11-19)12-2-3-18-8-15-37(16-9-18)22-5-1-4-20-25(22)30(43)39(29(20)42)23-6-7-24(40)34-28(23)41/h1,4-5,17-19,23,27H,2-3,6-16,33H2,(H,34,40,41).
What are the key properties of 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 597.67 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146598467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).