5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride

C103H81Cl5F9N25O22 — CID 158221608

About 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride

5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride (PubChem CID 158221608) has the molecular formula C103H81Cl5F9N25O22 and a molecular weight of 2369.18 g/mol. Its IUPAC name is 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride.

Molecular Properties

• Compound Name: 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride
• PubChem CID: 158221608
• Molecular Formula: C103H81Cl5F9N25O22
• Molecular Weight: 2369.18 g/mol
• Exact Mass: 2365.43
• IUPAC Name: 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride
• SMILES: C.COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)NC3=O.COc1nccc(Cl)c1C=O.C[C@@H](Cc1cc(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N([C@@H](C)Cc1cc(F)cc(F)c1F)C3=O.C[C@H](N)Cc1cc(F)cc(F)c1F.Cl.NC(N)=O.Nc1cc2c(cc1N)C(=O)NC2=O.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1NC(=O)c2cc([N+](=O)[O-])c(Cl)cc21.O=C1NC(=O)c2cc3[nH]c(-c4c(Cl)cc[nH]c4=O)nc3cc21.[H][H]
• InChI: InChI=1S/C32H23F6N5O3.C15H9ClN4O3.C14H7ClN4O3.C9H10F3N.C8H3ClN2O4.C8H5N3O4.C8H7N3O2.C7H6ClNO2.CH4N2O.CH4.ClH.H2/c1-13(5-15-7-17(33)9-21(35)27(15)37)40-23-3-4-39-30(44)26(23)29-41-24-11-19-20(12-25(24)42-29)32(46)43(31(19)45)14(2)6-16-8-18(34)10-22(36)28(16)38;1-23-15-11(8(16)2-3-17-15)12-18-9-4-6-7(5-10(9)19-12)14(22)20-13(6)21;15-7-1-2-16-14(22)10(7)11-17-8-3-5-6(4-9(8)18-11)13(21)19-12(5)20;1-5(13)2-6-3-7(10)4-8(11)9(6)12;2*9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;9-5-1-3-4(2-6(5)10)8(13)11-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;2-1(3)4;;;/h3-4,7-14H,5-6H2,1-2H3,(H,41,42)(H2,39,40,44);2-5H,1H3,(H,18,19)(H,20,21,22);1-4H,(H,16,22)(H,17,18)(H,19,20,21);3-5H,2,13H2,1H3;1-2H,(H,10,12,13);1-2H,9H2,(H,10,12,13);1-2H,9-10H2,(H,11,12,13);2-4H,1H3;(H4,2,3,4);1H4;2*1H/t13-,14-;;;5-;;;;;;;;/m0..0......../s1
• InChIKey: OZTCUNIBQKHDMT-PJQCEROJSA-N
• XLogP: 14.45
• TPSA: 752.80 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 32
• Rotatable Bonds: 17
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2369.18
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride?

The IUPAC name of 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride (CID 158221608) is 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride.

What is the SMILES notation for 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride?

The canonical SMILES for 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride is C.COc1nccc(Cl)c1-c1nc2cc3c(cc2[nH]1)C(=O)NC3=O.COc1nccc(Cl)c1C=O.C[C@@H](Cc1cc(F)cc(F)c1F)Nc1cc[nH]c(=O)c1-c1nc2cc3c(cc2[nH]1)C(=O)N([C@@H](C)Cc1cc(F)cc(F)c1F)C3=O.C[C@H](N)Cc1cc(F)cc(F)c1F.Cl.NC(N)=O.Nc1cc2c(cc1N)C(=O)NC2=O.Nc1cc2c(cc1[N+](=O)[O-])C(=O)NC2=O.O=C1NC(=O)c2cc([N+](=O)[O-])c(Cl)cc21.O=C1NC(=O)c2cc3[nH]c(-c4c(Cl)cc[nH]c4=O)nc3cc21.[H][H].

What is the InChIKey of 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride?

The InChIKey is OZTCUNIBQKHDMT-PJQCEROJSA-N. The full InChI is InChI=1S/C32H23F6N5O3.C15H9ClN4O3.C14H7ClN4O3.C9H10F3N.C8H3ClN2O4.C8H5N3O4.C8H7N3O2.C7H6ClNO2.CH4N2O.CH4.ClH.H2/c1-13(5-15-7-17(33)9-21(35)27(15)37)40-23-3-4-39-30(44)26(23)29-41-24-11-19-20(12-25(24)42-29)32(46)43(31(19)45)14(2)6-16-8-18(34)10-22(36)28(16)38;1-23-15-11(8(16)2-3-17-15)12-18-9-4-6-7(5-10(9)19-12)14(22)20-13(6)21;15-7-1-2-16-14(22)10(7)11-17-8-3-5-6(4-9(8)18-11)13(21)19-12(5)20;1-5(13)2-6-3-7(10)4-8(11)9(6)12;2*9-5-1-3-4(2-6(5)11(14)15)8(13)10-7(3)12;9-5-1-3-4(2-6(5)10)8(13)11-7(3)12;1-11-7-5(4-10)6(8)2-3-9-7;2-1(3)4;;;/h3-4,7-14H,5-6H2,1-2H3,(H,41,42)(H2,39,40,44);2-5H,1H3,(H,18,19)(H,20,21,22);1-4H,(H,16,22)(H,17,18)(H,19,20,21);3-5H,2,13H2,1H3;1-2H,(H,10,12,13);1-2H,9H2,(H,10,12,13);1-2H,9-10H2,(H,11,12,13);2-4H,1H3;(H4,2,3,4);1H4;2*1H/t13-,14-;;;5-;;;;;;;;/m0..0......../s1.

What are the key properties of 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride?

5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride has a molecular weight of 2369.18 g/mol, XLogP of 14.45, 17 rotatable bonds, 17 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-nitroisoindole-1,3-dione;4-chloro-2-methoxypyridine-3-carbaldehyde;2-(4-chloro-2-methoxy-3-pyridinyl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5-chloro-6-nitroisoindole-1,3-dione;2-(4-chloro-2-oxo-1H-pyridin-3-yl)-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;5,6-diaminoisoindole-1,3-dione;methane;molecular hydrogen;2-[2-oxo-4-[[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]amino]-1H-pyridin-3-yl]-6-[(2S)-1-(2,3,5-trifluorophenyl)propan-2-yl]-3H-pyrrolo[3,4-f]benzimidazole-5,7-dione;(2S)-1-(2,3,5-trifluorophenyl)propan-2-amine;urea;hydrochloride is sourced from PubChem (CID 158221608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).