4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide

C95H89F6N33O11 — CID 158006311

About 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide

4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide (PubChem CID 158006311) has the molecular formula C95H89F6N33O11 and a molecular weight of 1982.96 g/mol. Its IUPAC name is 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide
• PubChem CID: 158006311
• Molecular Formula: C95H89F6N33O11
• Molecular Weight: 1982.96 g/mol
• Exact Mass: 1981.73
• IUPAC Name: 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide
• SMILES: CC(=O)N(c1ncnc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(C(F)(F)F)c3)c2)n1)N(C)C.Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4nc[nH]c34)c[nH]2)c1.Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4nc[nH]c34)c[nH]2)c1.Nc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4nc[nH]c34)c[nH]2)c1.O=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cc(-c2ncnc3n[nH]nc23)c[nH]1
• InChI: InChI=1S/C21H22F3N7O3.2C19H18N6O2.C18H14F3N7O2.C18H17N7O2/c1-12(33)31(30(2)3)20-27-11-26-18(29-20)14-8-16(25-9-14)19(34)28-17(10-32)13-5-4-6-15(7-13)21(22,23)24;2*1-11-3-2-4-12(5-11)15(8-26)25-19(27)14-6-13(7-20-14)16-17-18(23-9-21-16)24-10-22-17;19-18(20,21)11-3-1-2-9(4-11)13(7-29)25-17(30)12-5-10(6-22-12)14-15-16(24-8-23-14)27-28-26-15;19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h4-9,11,17,25,32H,10H2,1-3H3,(H,28,34);2*2-7,9-10,15,20,26H,8H2,1H3,(H,25,27)(H,21,22,23,24);1-6,8,13,22,29H,7H2,(H,25,30)(H,23,24,26,27,28);1-6,8-9,14,20,26H,7,19H2,(H,25,27)(H,21,22,23,24)/t17-;2*15-;13-;14-/m11111/s1
• InChIKey: FEIIJAIJUAJKLM-XTEHJQPGSA-N
• XLogP: 10.04
• TPSA: 644.57 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.96
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide (CID 158006311) is 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide is CC(=O)N(c1ncnc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(C(F)(F)F)c3)c2)n1)N(C)C.Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4nc[nH]c34)c[nH]2)c1.Cc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4nc[nH]c34)c[nH]2)c1.Nc1cccc([C@@H](CO)NC(=O)c2cc(-c3ncnc4nc[nH]c34)c[nH]2)c1.O=C(N[C@H](CO)c1cccc(C(F)(F)F)c1)c1cc(-c2ncnc3n[nH]nc23)c[nH]1.

What is the InChIKey of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?

The InChIKey is FEIIJAIJUAJKLM-XTEHJQPGSA-N. The full InChI is InChI=1S/C21H22F3N7O3.2C19H18N6O2.C18H14F3N7O2.C18H17N7O2/c1-12(33)31(30(2)3)20-27-11-26-18(29-20)14-8-16(25-9-14)19(34)28-17(10-32)13-5-4-6-15(7-13)21(22,23)24;2*1-11-3-2-4-12(5-11)15(8-26)25-19(27)14-6-13(7-20-14)16-17-18(23-9-21-16)24-10-22-17;19-18(20,21)11-3-1-2-9(4-11)13(7-29)25-17(30)12-5-10(6-22-12)14-15-16(24-8-23-14)27-28-26-15;19-12-3-1-2-10(4-12)14(7-26)25-18(27)13-5-11(6-20-13)15-16-17(23-8-21-15)24-9-22-16/h4-9,11,17,25,32H,10H2,1-3H3,(H,28,34);2*2-7,9-10,15,20,26H,8H2,1H3,(H,25,27)(H,21,22,23,24);1-6,8,13,22,29H,7H2,(H,25,30)(H,23,24,26,27,28);1-6,8-9,14,20,26H,7,19H2,(H,25,27)(H,21,22,23,24)/t17-;2*15-;13-;14-/m11111/s1.

What are the key properties of 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide?

4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide has a molecular weight of 1982.96 g/mol, XLogP of 10.04, 27 rotatable bonds, 20 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[acetyl(dimethylamino)amino]-1,3,5-triazin-2-yl]-N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxamide;N-[(1S)-1-(3-aminophenyl)-2-hydroxyethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide;bis(N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-4-(7H-purin-6-yl)-1H-pyrrole-2-carboxamide);N-[(1S)-2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]-4-(2H-triazolo[4,5-d]pyrimidin-7-yl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 158006311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).