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

C47H50Cl2F6N16O4 — CID 158334743

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

2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide (PubChem CID 158334743) has the molecular formula C47H50Cl2F6N16O4 and a molecular weight of 1087.92 g/mol. Its IUPAC name is 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide.

Molecular Properties

• Compound Name: 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide
• PubChem CID: 158334743
• Molecular Formula: C47H50Cl2F6N16O4
• Molecular Weight: 1087.92 g/mol
• Exact Mass: 1086.35
• IUPAC Name: 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide
• SMILES: CC(F)(F)CNC(=O)n1ccnc1.Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2.Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CNC2
• InChI: InChI=1S/C22H23ClF3N7O2.C18H18ClFN6O.C7H9F2N3O/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26;1-10-4-11(19)5-15(27-3-2-26-9-12(20)6-23-26)16(10)17-13-7-22-8-14(13)24-18(21)25-17;1-7(8,9)4-11-6(13)12-3-2-10-5-12/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31);4-6,9,22H,2-3,7-8H2,1H3,(H2,21,24,25);2-3,5H,4H2,1H3,(H,11,13)
• InChIKey: GQLDHEPDYPVIBZ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 248.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.92
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide (CID 158334743) is 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide.

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

The canonical SMILES for 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide is CC(F)(F)CNC(=O)n1ccnc1.Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CN(C(=O)NCC(C)(F)F)C2.Cc1cc(Cl)cc(OCCn2cc(F)cn2)c1-c1nc(N)nc2c1CNC2.

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

The InChIKey is GQLDHEPDYPVIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N7O2.C18H18ClFN6O.C7H9F2N3O/c1-12-5-13(23)6-17(35-4-3-33-8-14(24)7-29-33)18(12)19-15-9-32(10-16(15)30-20(27)31-19)21(34)28-11-22(2,25)26;1-10-4-11(19)5-15(27-3-2-26-9-12(20)6-23-26)16(10)17-13-7-22-8-14(13)24-18(21)25-17;1-7(8,9)4-11-6(13)12-3-2-10-5-12/h5-8H,3-4,9-11H2,1-2H3,(H,28,34)(H2,27,30,31);4-6,9,22H,2-3,7-8H2,1H3,(H2,21,24,25);2-3,5H,4H2,1H3,(H,11,13).

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

2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide has a molecular weight of 1087.92 g/mol, XLogP of 7.58, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2-difluoropropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide;4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;N-(2,2-difluoropropyl)imidazole-1-carboxamide is sourced from PubChem (CID 158334743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).