6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide

C43H49F2N7O6 — CID 155448723

IUPAC6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)oc2cc1NC(=O)c1cccc(C(C)(F)F)n1
InChIInChI=1S/C43H49F2N7O6/c1-43(44,45)36-8-4-7-30(47-36)39(54)48-31-22-35-32(21-34(31)57-2)49-41(58-35)27-11-9-26(10-12-27)23-51-19-16-25(17-20-51)15-18-46-29-6-3-5-28-24-52(42(56)38(28)29)33-13-14-37(53)50-40(33)55/h3-8,21-22,25-27,33,46H,9-20,23-24H2,1-2H3,(H,48,54)(H,50,53,55)
InChIKeyPVHKUTWYGBLUSM-UHFFFAOYSA-N
MW797.90 g/mol
LogP6.84
Rot. Bonds12

About 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide

6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide (PubChem CID 155448723) has the molecular formula C43H49F2N7O6 and a molecular weight of 797.90 g/mol. Its IUPAC name is 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide
PubChem CID155448723
Molecular FormulaC43H49F2N7O6
Molecular Weight797.90 g/mol
Exact Mass797.37
IUPAC Name6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide
SMILESCOc1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)oc2cc1NC(=O)c1cccc(C(C)(F)F)n1
InChIInChI=1S/C43H49F2N7O6/c1-43(44,45)36-8-4-7-30(47-36)39(54)48-31-22-35-32(21-34(31)57-2)49-41(58-35)27-11-9-26(10-12-27)23-51-19-16-25(17-20-51)15-18-46-29-6-3-5-28-24-52(42(56)38(28)29)33-13-14-37(53)50-40(33)55/h3-8,21-22,25-27,33,46H,9-20,23-24H2,1-2H3,(H,48,54)(H,50,53,55)
InChIKeyPVHKUTWYGBLUSM-UHFFFAOYSA-N
XLogP6.84
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.90
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide?
The IUPAC name of 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide (CID 155448723) is 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide is COc1cc2nc(C3CCC(CN4CCC(CCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)CC4)CC3)oc2cc1NC(=O)c1cccc(C(C)(F)F)n1.
What is the InChIKey of 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide?
The InChIKey is PVHKUTWYGBLUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49F2N7O6/c1-43(44,45)36-8-4-7-30(47-36)39(54)48-31-22-35-32(21-34(31)57-2)49-41(58-35)27-11-9-26(10-12-27)23-51-19-16-25(17-20-51)15-18-46-29-6-3-5-28-24-52(42(56)38(28)29)33-13-14-37(53)50-40(33)55/h3-8,21-22,25-27,33,46H,9-20,23-24H2,1-2H3,(H,48,54)(H,50,53,55).
What are the key properties of 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide?
6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide has a molecular weight of 797.90 g/mol, XLogP of 6.84, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluoroethyl)-N-[2-[4-[[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]ethyl]piperidin-1-yl]methyl]cyclohexyl]-5-methoxy-1,3-benzoxazol-6-yl]pyridine-2-carboxamide is sourced from PubChem (CID 155448723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).