5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid

C44H40F6N12O9 — CID 159548232

About 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid (PubChem CID 159548232) has the molecular formula C44H40F6N12O9 and a molecular weight of 994.87 g/mol. Its IUPAC name is 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid
• PubChem CID: 159548232
• Molecular Formula: C44H40F6N12O9
• Molecular Weight: 994.87 g/mol
• Exact Mass: 994.29
• IUPAC Name: 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid
• SMILES: COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C.COc1c(C)cnc(CN2C(=O)Cc3c2nc(N)nc3C(F)(F)F)c1C.O=Cc1cc(C(=O)O)c[nH]1
• InChI: InChI=1S/C22H19F3N6O4.C16H16F3N5O2.C6H5NO3/c1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34;1-7-5-21-10(8(2)12(7)26-3)6-24-11(25)4-9-13(16(17,18)19)22-15(20)23-14(9)24;8-3-5-1-4(2-7-5)6(9)10/h4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30);5H,4,6H2,1-3H3,(H2,20,22,23);1-3,7H,(H,9,10)/b13-5-
• InChIKey: MFBJMEAOKSKXSH-DESROORXSA-N
• XLogP: 5.92
• TPSA: 311.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.87
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid?

The IUPAC name of 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid (CID 159548232) is 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid.

What is the SMILES notation for 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid?

The canonical SMILES for 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid is COc1c(C)cnc(CN2C(=O)/C(=C\c3cc(C(=O)O)c[nH]3)c3c2nc(N)nc3C(F)(F)F)c1C.COc1c(C)cnc(CN2C(=O)Cc3c2nc(N)nc3C(F)(F)F)c1C.O=Cc1cc(C(=O)O)c[nH]1.

What is the InChIKey of 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid?

The InChIKey is MFBJMEAOKSKXSH-DESROORXSA-N. The full InChI is InChI=1S/C22H19F3N6O4.C16H16F3N5O2.C6H5NO3/c1-9-6-28-14(10(2)16(9)35-3)8-31-18-15(17(22(23,24)25)29-21(26)30-18)13(19(31)32)5-12-4-11(7-27-12)20(33)34;1-7-5-21-10(8(2)12(7)26-3)6-24-11(25)4-9-13(16(17,18)19)22-15(20)23-14(9)24;8-3-5-1-4(2-7-5)6(9)10/h4-7,27H,8H2,1-3H3,(H,33,34)(H2,26,29,30);5H,4,6H2,1-3H3,(H2,20,22,23);1-3,7H,(H,9,10)/b13-5-;;.

What are the key properties of 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid?

5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 994.87 g/mol, XLogP of 5.92, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-[2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-6-oxo-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-5-ylidene]methyl]-1H-pyrrole-3-carboxylic acid;2-amino-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-(trifluoromethyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one;5-formyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 159548232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).