7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C50H38F3N11O4 — CID 123251907

About 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 123251907) has the molecular formula C50H38F3N11O4 and a molecular weight of 913.92 g/mol. Its IUPAC name is 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 123251907
• Molecular Formula: C50H38F3N11O4
• Molecular Weight: 913.92 g/mol
• Exact Mass: 913.31
• IUPAC Name: 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: N#Cc1ccc(-c2ccc3c(c2)OC(C(=O)Nc2ccc(C(F)(F)F)cn2)CN3Cc2ccc(-n3cccn3)cc2)nc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1
• InChI: InChI=1S/C50H38F3N11O4/c51-50(52,53)36-13-20-46(55-27-36)59-48(65)44-30-62(29-33-9-16-38(17-10-33)64-24-4-22-57-64)41-19-12-34(25-43(41)68-44)39-18-11-35(26-54)47(58-39)60-49(66)45-31-61(40-5-1-2-6-42(40)67-45)28-32-7-14-37(15-8-32)63-23-3-21-56-63/h1-25,27,44-45H,28-31H2,(H,55,59,65)(H,58,60,66)
• InChIKey: UHKSCWNCPFLOLB-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 168.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.92
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 123251907) is 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is N#Cc1ccc(-c2ccc3c(c2)OC(C(=O)Nc2ccc(C(F)(F)F)cn2)CN3Cc2ccc(-n3cccn3)cc2)nc1NC(=O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1.

What is the InChIKey of 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is UHKSCWNCPFLOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38F3N11O4/c51-50(52,53)36-13-20-46(55-27-36)59-48(65)44-30-62(29-33-9-16-38(17-10-33)64-24-4-22-57-64)41-19-12-34(25-43(41)68-44)39-18-11-35(26-54)47(58-39)60-49(66)45-31-61(40-5-1-2-6-42(40)67-45)28-32-7-14-37(15-8-32)63-23-3-21-56-63/h1-25,27,44-45H,28-31H2,(H,55,59,65)(H,58,60,66).

What are the key properties of 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 913.92 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-cyano-6-[[4-[(4-pyrazol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carbonyl]amino]-2-pyridinyl]-4-[(4-pyrazol-1-ylphenyl)methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 123251907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).