2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

C32H32F3N9O4 — CID 172629752

About 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide

2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 172629752) has the molecular formula C32H32F3N9O4 and a molecular weight of 663.66 g/mol. Its IUPAC name is 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 172629752
• Molecular Formula: C32H32F3N9O4
• Molecular Weight: 663.66 g/mol
• Exact Mass: 663.25
• IUPAC Name: 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1cc(C(F)(F)F)ccc1NC(=O)Cn1c2c(c(=O)c3nc(N(C)C)cnc31)N1CCN(C(=O)c3ncnc(C)c3O)[C@@H]3CC(C2)[C@H]31
• InChI: InChI=1S/C32H32F3N9O4/c1-15-9-18(32(33,34)35)5-6-19(15)39-23(45)13-44-21-11-17-10-20-26(17)43(8-7-42(20)31(48)25-28(46)16(2)37-14-38-25)27(21)29(47)24-30(44)36-12-22(40-24)41(3)4/h5-6,9,12,14,17,20,26,46H,7-8,10-11,13H2,1-4H3,(H,39,45)/t17?,20-,26-/m1/s1
• InChIKey: INNYGEFAGIFQFB-VOBYDLBQSA-N
• XLogP: 2.90
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.66
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide (CID 172629752) is 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is Cc1cc(C(F)(F)F)ccc1NC(=O)Cn1c2c(c(=O)c3nc(N(C)C)cnc31)N1CCN(C(=O)c3ncnc(C)c3O)[C@@H]3CC(C2)[C@H]31.

What is the InChIKey of 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is INNYGEFAGIFQFB-VOBYDLBQSA-N. The full InChI is InChI=1S/C32H32F3N9O4/c1-15-9-18(32(33,34)35)5-6-19(15)39-23(45)13-44-21-11-17-10-20-26(17)43(8-7-42(20)31(48)25-28(46)16(2)37-14-38-25)27(21)29(47)24-30(44)36-12-22(40-24)41(3)4/h5-6,9,12,14,17,20,26,46H,7-8,10-11,13H2,1-4H3,(H,39,45)/t17?,20-,26-/m1/s1.

What are the key properties of 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide?

2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 663.66 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(15R,19R)-6-(dimethylamino)-16-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-oxo-1,5,8,10,16-pentazapentacyclo[11.5.1.02,11.04,9.015,19]nonadeca-2(11),4,6,8-tetraen-10-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 172629752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).