2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide

C45H46Cl4F8N16O4 — CID 157276244

About 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide

2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide (PubChem CID 157276244) has the molecular formula C45H46Cl4F8N16O4 and a molecular weight of 1168.77 g/mol. Its IUPAC name is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide
• PubChem CID: 157276244
• Molecular Formula: C45H46Cl4F8N16O4
• Molecular Weight: 1168.77 g/mol
• Exact Mass: 1166.25
• IUPAC Name: 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide
• SMILES: C.C.Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NCC(F)(F)F)C2.Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CNC2.O=C(NCC(F)(F)F)n1ccnc1
• InChI: InChI=1S/C20H17Cl2F4N7O2.C17H15Cl2FN6O.C6H6F3N3O.2CH4/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26;18-9-3-12(19)15(16-11-6-22-7-13(11)24-17(21)25-16)14(4-9)27-2-1-26-8-10(20)5-23-26;7-6(8,9)3-11-5(13)12-2-1-10-4-12;;/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31);3-5,8,22H,1-2,6-7H2,(H2,21,24,25);1-2,4H,3H2,(H,11,13);2*1H4
• InChIKey: AZDGFELFIDUIQQ-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 248.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1168.77
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide?

The IUPAC name of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide (CID 157276244) is 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide.

What is the SMILES notation for 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide?

The canonical SMILES for 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide is C.C.Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CN(C(=O)NCC(F)(F)F)C2.Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cc(F)cn3)n1)CNC2.O=C(NCC(F)(F)F)n1ccnc1.

What is the InChIKey of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide?

The InChIKey is AZDGFELFIDUIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F4N7O2.C17H15Cl2FN6O.C6H6F3N3O.2CH4/c21-10-3-13(22)16(15(4-10)35-2-1-33-6-11(23)5-29-33)17-12-7-32(8-14(12)30-18(27)31-17)19(34)28-9-20(24,25)26;18-9-3-12(19)15(16-11-6-22-7-13(11)24-17(21)25-16)14(4-9)27-2-1-26-8-10(20)5-23-26;7-6(8,9)3-11-5(13)12-2-1-10-4-12;;/h3-6H,1-2,7-9H2,(H,28,34)(H2,27,30,31);3-5,8,22H,1-2,6-7H2,(H2,21,24,25);1-2,4H,3H2,(H,11,13);2*1H4.

What are the key properties of 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide?

2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide has a molecular weight of 1168.77 g/mol, XLogP of 9.36, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;methane;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide is sourced from PubChem (CID 157276244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).