7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one

C50H44F6N10O5 — CID 145477945

About 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one

7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 145477945) has the molecular formula C50H44F6N10O5 and a molecular weight of 978.95 g/mol. Its IUPAC name is 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one
• PubChem CID: 145477945
• Molecular Formula: C50H44F6N10O5
• Molecular Weight: 978.95 g/mol
• Exact Mass: 978.34
• IUPAC Name: 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one
• SMILES: COc1cc(N2CCOC(CN3Cc4cccc(Nc5cc(Nc6cccc7c6C(=O)N(C)C7)c(C(F)(F)F)cn5)c4C3=O)C2)ccc1Nc1cc(Nc2cccc3c2C(=O)N(C)C3)c(C(F)(F)F)cn1
• InChI: InChI=1S/C50H44F6N10O5/c1-63-22-27-7-4-10-35(43(27)46(63)67)59-38-18-41(57-20-32(38)49(51,52)53)61-34-14-13-30(17-40(34)70-3)65-15-16-71-31(25-65)26-66-24-29-9-6-12-37(45(29)48(66)69)62-42-19-39(33(21-58-42)50(54,55)56)60-36-11-5-8-28-23-64(2)47(68)44(28)36/h4-14,17-21,31H,15-16,22-26H2,1-3H3,(H2,57,59,61)(H2,58,60,62)
• InChIKey: QKFWZRTWVGRJEV-UHFFFAOYSA-N
• XLogP: 9.53
• TPSA: 156.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.95
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one (CID 145477945) is 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one.

What is the SMILES notation for 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one?

The canonical SMILES for 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one is COc1cc(N2CCOC(CN3Cc4cccc(Nc5cc(Nc6cccc7c6C(=O)N(C)C7)c(C(F)(F)F)cn5)c4C3=O)C2)ccc1Nc1cc(Nc2cccc3c2C(=O)N(C)C3)c(C(F)(F)F)cn1.

What is the InChIKey of 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one?

The InChIKey is QKFWZRTWVGRJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44F6N10O5/c1-63-22-27-7-4-10-35(43(27)46(63)67)59-38-18-41(57-20-32(38)49(51,52)53)61-34-14-13-30(17-40(34)70-3)65-15-16-71-31(25-65)26-66-24-29-9-6-12-37(45(29)48(66)69)62-42-19-39(33(21-58-42)50(54,55)56)60-36-11-5-8-28-23-64(2)47(68)44(28)36/h4-14,17-21,31H,15-16,22-26H2,1-3H3,(H2,57,59,61)(H2,58,60,62).

What are the key properties of 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one?

7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 978.95 g/mol, XLogP of 9.53, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[2-methoxy-4-[2-[[4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindol-2-yl]methyl]morpholin-4-yl]anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 145477945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).