tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

C72H65F6N15O8 — CID 157177299

About tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 157177299) has the molecular formula C72H65F6N15O8 and a molecular weight of 1382.40 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• PubChem CID: 157177299
• Molecular Formula: C72H65F6N15O8
• Molecular Weight: 1382.40 g/mol
• Exact Mass: 1381.50
• IUPAC Name: tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
• SMILES: Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(NCc3ccncc3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O
• InChI: InChI=1S/C39H35F3N8O4.C33H30F3N7O4/c1-38(2,3)54-37(53)50-19-16-31-30(34(50)51)21-32(49(31)4)33-26(23-45-35(48-33)44-22-25-14-17-43-18-15-25)9-8-24-6-5-7-29(20-24)47-36(52)46-28-12-10-27(11-13-28)39(40,41)42;1-32(2,3)47-31(46)43-15-14-25-24(28(43)44)17-26(42(25)4)27-20(18-38-29(37)41-27)9-8-19-6-5-7-23(16-19)40-30(45)39-22-12-10-21(11-13-22)33(34,35)36/h5-7,10-15,17-18,20-21,23H,16,19,22H2,1-4H3,(H,44,45,48)(H2,46,47,52);5-7,10-13,16-18H,14-15H2,1-4H3,(H2,37,38,41)(H2,39,40,45)
• InChIKey: AODWGYVTVYFPAE-UHFFFAOYSA-N
• XLogP: 13.55
• TPSA: 287.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1382.40
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate (CID 157177299) is tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is Cn1c(-c2nc(N)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.Cn1c(-c2nc(NCc3ccncc3)ncc2C#Cc2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc2c1CCN(C(=O)OC(C)(C)C)C2=O.

What is the InChIKey of tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

The InChIKey is AODWGYVTVYFPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F3N8O4.C33H30F3N7O4/c1-38(2,3)54-37(53)50-19-16-31-30(34(50)51)21-32(49(31)4)33-26(23-45-35(48-33)44-22-25-14-17-43-18-15-25)9-8-24-6-5-7-29(20-24)47-36(52)46-28-12-10-27(11-13-28)39(40,41)42;1-32(2,3)47-31(46)43-15-14-25-24(28(43)44)17-26(42(25)4)27-20(18-38-29(37)41-27)9-8-19-6-5-7-23(16-19)40-30(45)39-22-12-10-21(11-13-22)33(34,35)36/h5-7,10-15,17-18,20-21,23H,16,19,22H2,1-4H3,(H,44,45,48)(H2,46,47,52);5-7,10-13,16-18H,14-15H2,1-4H3,(H2,37,38,41)(H2,39,40,45).

What are the key properties of tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate?

tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 1382.40 g/mol, XLogP of 13.55, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-amino-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-1-methyl-4-oxo-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate;tert-butyl 1-methyl-4-oxo-2-[2-(pyridin-4-ylmethylamino)-5-[2-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethynyl]pyrimidin-4-yl]-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 157177299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).