2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide

C31H29F4N9O4 — CID 172629945

About 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide

2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 172629945) has the molecular formula C31H29F4N9O4 and a molecular weight of 667.62 g/mol. Its IUPAC name is 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 172629945
• Molecular Formula: C31H29F4N9O4
• Molecular Weight: 667.62 g/mol
• Exact Mass: 667.23
• IUPAC Name: 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide
• SMILES: Cc1ncnc(C(=O)N2CCN3c4c(n(CC(=O)Nc5ccc(C(F)(F)F)cc5F)c5ncc(N(C)C)nc5c4=O)CC4C[C@H]2[C@H]43)c1O
• InChI: InChI=1S/C31H29F4N9O4/c1-14-27(46)24(38-13-37-14)30(48)42-6-7-43-25-15(8-19(25)42)9-20-26(43)28(47)23-29(36-11-21(40-23)41(2)3)44(20)12-22(45)39-18-5-4-16(10-17(18)32)31(33,34)35/h4-5,10-11,13,15,19,25,46H,6-9,12H2,1-3H3,(H,39,45)/t15?,19-,25-/m0/s1
• InChIKey: AMZSKQRWRYCARH-JJSJJZITSA-N
• XLogP: 2.73
• 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	667.62
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 172629945) is 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide.

What is the SMILES notation for 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The canonical SMILES for 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1ncnc(C(=O)N2CCN3c4c(n(CC(=O)Nc5ccc(C(F)(F)F)cc5F)c5ncc(N(C)C)nc5c4=O)CC4C[C@H]2[C@H]43)c1O.

What is the InChIKey of 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide?

The InChIKey is AMZSKQRWRYCARH-JJSJJZITSA-N. The full InChI is InChI=1S/C31H29F4N9O4/c1-14-27(46)24(38-13-37-14)30(48)42-6-7-43-25-15(8-19(25)42)9-20-26(43)28(47)23-29(36-11-21(40-23)41(2)3)44(20)12-22(45)39-18-5-4-16(10-17(18)32)31(33,34)35/h4-5,10-11,13,15,19,25,46H,6-9,12H2,1-3H3,(H,39,45)/t15?,19-,25-/m0/s1.

What are the key properties of 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide?

2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 667.62 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(15S,19S)-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-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 172629945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).