5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

C41H45F2N11O7 — CID 162617913

IUPAC5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(CC(=O)/N=N/c4ccc5c(O)n(C6CCC(=O)NC6=O)c(O)c5c4)c3)c(C(F)F)cc21
InChIInChI=1S/C41H45F2N11O7/c1-45-41(60)51-12-8-31(47-24-9-13-61-14-10-24)30(20-51)37(44)53-11-2-3-22-15-27(28(36(42)43)17-33(22)53)23-18-46-52(19-23)21-35(56)50-49-25-4-5-26-29(16-25)40(59)54(39(26)58)32-6-7-34(55)48-38(32)57/h4-5,15-19,24,32,36,44,47,58-59H,2-3,6-14,20-21H2,1H3,(H,45,60)(H,48,55,57)/b44-37+,50-49+
InChIKeyUDXYRBBXLHERCN-UIJVUZMKSA-N
MW841.88 g/mol
LogP4.94
Rot. Bonds9

About 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide

5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 162617913) has the molecular formula C41H45F2N11O7 and a molecular weight of 841.88 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID162617913
Molecular FormulaC41H45F2N11O7
Molecular Weight841.88 g/mol
Exact Mass841.35
IUPAC Name5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(CC(=O)/N=N/c4ccc5c(O)n(C6CCC(=O)NC6=O)c(O)c5c4)c3)c(C(F)F)cc21
InChIInChI=1S/C41H45F2N11O7/c1-45-41(60)51-12-8-31(47-24-9-13-61-14-10-24)30(20-51)37(44)53-11-2-3-22-15-27(28(36(42)43)17-33(22)53)23-18-46-52(19-23)21-35(56)50-49-25-4-5-26-29(16-25)40(59)54(39(26)58)32-6-7-34(55)48-38(32)57/h4-5,15-19,24,32,36,44,47,58-59H,2-3,6-14,20-21H2,1H3,(H,45,60)(H,48,55,57)/b44-37+,50-49+
InChIKeyUDXYRBBXLHERCN-UIJVUZMKSA-N
XLogP4.94
TPSA231.86 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.88
LogP ≤ 54.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide (CID 162617913) is 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is [H]/N=C(\C1=C(NC2CCOCC2)CCN(C(=O)NC)C1)N1CCCc2cc(-c3cnn(CC(=O)/N=N/c4ccc5c(O)n(C6CCC(=O)NC6=O)c(O)c5c4)c3)c(C(F)F)cc21.
What is the InChIKey of 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is UDXYRBBXLHERCN-UIJVUZMKSA-N. The full InChI is InChI=1S/C41H45F2N11O7/c1-45-41(60)51-12-8-31(47-24-9-13-61-14-10-24)30(20-51)37(44)53-11-2-3-22-15-27(28(36(42)43)17-33(22)53)23-18-46-52(19-23)21-35(56)50-49-25-4-5-26-29(16-25)40(59)54(39(26)58)32-6-7-34(55)48-38(32)57/h4-5,15-19,24,32,36,44,47,58-59H,2-3,6-14,20-21H2,1H3,(H,45,60)(H,48,55,57)/b44-37+,50-49+.
What are the key properties of 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide?
5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 841.88 g/mol, XLogP of 4.94, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-6-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroxyisoindol-5-yl]diazenyl]-2-oxoethyl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 162617913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).