3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine

C99H108Cl4F4N30O5 — CID 158996417

About 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine

3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine (PubChem CID 158996417) has the molecular formula C99H108Cl4F4N30O5 and a molecular weight of 2015.96 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine.

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
• PubChem CID: 158996417
• Molecular Formula: C99H108Cl4F4N30O5
• Molecular Weight: 2015.96 g/mol
• Exact Mass: 2012.78
• IUPAC Name: 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine
• SMILES: CC1(CN)CCN(c2nc3c([nH]c2=O)C(N2CCCc4ncccc42)=NC3)CC1.CC1(CN)CCN(c2nc3c(nc2C(N)=O)C(c2cccc(Cl)c2F)=NC3)CC1.CC1(N)CCN(c2nc3c(nc2C(=O)O)C(c2cccc(Cl)c2F)=NC3)CC1.CC1(N)CCN(c2nc3c(nc2C(N)=O)C(c2cccc(Cl)c2F)=NC3)CC1.[C-]#[N+]c1nc2c(nc1N1CCC(C)(CN)CC1)CN=C2c1cccc(Cl)c1F
• InChI: InChI=1S/C21H27N7O.C20H22ClFN6O.C20H20ClFN6.C19H20ClFN6O.C19H19ClFN5O2/c1-21(13-22)6-10-27(11-7-21)19-20(29)26-17-15(25-19)12-24-18(17)28-9-3-4-14-16(28)5-2-8-23-14;1-20(10-23)5-7-28(8-6-20)19-17(18(24)29)27-16-13(26-19)9-25-15(16)11-3-2-4-12(21)14(11)22;1-20(11-23)6-8-28(9-7-20)19-18(24-2)27-17-14(26-19)10-25-16(17)12-4-3-5-13(21)15(12)22;1-19(23)5-7-27(8-6-19)18-16(17(22)28)26-15-12(25-18)9-24-14(15)10-3-2-4-11(20)13(10)21;1-19(22)5-7-26(8-6-19)17-16(18(27)28)25-15-12(24-17)9-23-14(15)10-3-2-4-11(20)13(10)21/h2,5,8H,3-4,6-7,9-13,22H2,1H3,(H,26,29);2-4H,5-10,23H2,1H3,(H2,24,29);3-5H,6-11,23H2,1H3;2-4H,5-9,23H2,1H3,(H2,22,28);2-4H,5-9,22H2,1H3,(H,27,28)
• InChIKey: JQUGJTNDZHXCPX-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 500.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 15
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2015.96
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?

The IUPAC name of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine (CID 158996417) is 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine.

What is the SMILES notation for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?

The canonical SMILES for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine is CC1(CN)CCN(c2nc3c([nH]c2=O)C(N2CCCc4ncccc42)=NC3)CC1.CC1(CN)CCN(c2nc3c(nc2C(N)=O)C(c2cccc(Cl)c2F)=NC3)CC1.CC1(N)CCN(c2nc3c(nc2C(=O)O)C(c2cccc(Cl)c2F)=NC3)CC1.CC1(N)CCN(c2nc3c(nc2C(N)=O)C(c2cccc(Cl)c2F)=NC3)CC1.[C-]#[N+]c1nc2c(nc1N1CCC(C)(CN)CC1)CN=C2c1cccc(Cl)c1F.

What is the InChIKey of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?

The InChIKey is JQUGJTNDZHXCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.C20H22ClFN6O.C20H20ClFN6.C19H20ClFN6O.C19H19ClFN5O2/c1-21(13-22)6-10-27(11-7-21)19-20(29)26-17-15(25-19)12-24-18(17)28-9-3-4-14-16(28)5-2-8-23-14;1-20(10-23)5-7-28(8-6-20)19-17(18(24)29)27-16-13(26-19)9-25-15(16)11-3-2-4-12(21)14(11)22;1-20(11-23)6-8-28(9-7-20)19-18(24-2)27-17-14(26-19)10-25-16(17)12-4-3-5-13(21)15(12)22;1-19(23)5-7-27(8-6-19)18-16(17(22)28)26-15-12(25-18)9-24-14(15)10-3-2-4-11(20)13(10)21;1-19(22)5-7-26(8-6-19)17-16(18(27)28)25-15-12(24-17)9-23-14(15)10-3-2-4-11(20)13(10)21/h2,5,8H,3-4,6-7,9-13,22H2,1H3,(H,26,29);2-4H,5-10,23H2,1H3,(H2,24,29);3-5H,6-11,23H2,1H3;2-4H,5-9,23H2,1H3,(H2,22,28);2-4H,5-9,22H2,1H3,(H,27,28).

What are the key properties of 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine?

3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine has a molecular weight of 2015.96 g/mol, XLogP of 12.14, 15 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-7-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1,5-dihydropyrrolo[3,4-b]pyrazin-2-one;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxamide;3-(4-amino-4-methylpiperidin-1-yl)-7-(3-chloro-2-fluorophenyl)-5H-pyrrolo[3,4-b]pyrazine-2-carboxylic acid;[1-[7-(3-chloro-2-fluorophenyl)-2-isocyano-5H-pyrrolo[3,4-b]pyrazin-3-yl]-4-methylpiperidin-4-yl]methanamine is sourced from PubChem (CID 158996417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).