4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C48H38F3N11O4 — CID 126494666

About 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 126494666) has the molecular formula C48H38F3N11O4 and a molecular weight of 889.90 g/mol. Its IUPAC name is 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 126494666
• Molecular Formula: C48H38F3N11O4
• Molecular Weight: 889.90 g/mol
• Exact Mass: 889.31
• IUPAC Name: 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(Nc1ccc(C(F)(F)F)cn1)C1CN(Cc2ccc(-n3cc(-c4ccnc(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)n4)cn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C48H38F3N11O4/c49-48(50,51)34-14-19-44(53-25-34)57-45(63)42-29-59(38-6-1-3-8-40(38)65-42)27-32-12-17-36(18-13-32)62-28-33(24-55-62)37-20-22-52-47(56-37)58-46(64)43-30-60(39-7-2-4-9-41(39)66-43)26-31-10-15-35(16-11-31)61-23-5-21-54-61/h1-25,28,42-43H,26-27,29-30H2,(H,53,57,63)(H,52,56,58,64)
• InChIKey: UTPPRSYTBVEFIN-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 157.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.90
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 126494666) is 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(Nc1ccc(C(F)(F)F)cn1)C1CN(Cc2ccc(-n3cc(-c4ccnc(NC(=O)C5CN(Cc6ccc(-n7cccn7)cc6)c6ccccc6O5)n4)cn3)cc2)c2ccccc2O1.

What is the InChIKey of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UTPPRSYTBVEFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38F3N11O4/c49-48(50,51)34-14-19-44(53-25-34)57-45(63)42-29-59(38-6-1-3-8-40(38)65-42)27-32-12-17-36(18-13-32)62-28-33(24-55-62)37-20-22-52-47(56-37)58-46(64)43-30-60(39-7-2-4-9-41(39)66-43)26-31-10-15-35(16-11-31)61-23-5-21-54-61/h1-25,28,42-43H,26-27,29-30H2,(H,53,57,63)(H,52,56,58,64).

What are the key properties of 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 889.90 g/mol, XLogP of 7.74, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]pyrimidin-4-yl]pyrazol-1-yl]phenyl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 126494666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).