propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate

C34H34F3N5O5 — CID 146401400

About propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate

propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146401400) has the molecular formula C34H34F3N5O5 and a molecular weight of 649.67 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146401400
• Molecular Formula: C34H34F3N5O5
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.25
• IUPAC Name: propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(OC(=O)C(F)(F)F)c3ncc(C(=O)OC(C)C)cc23)ccc1C
• InChI: InChI=1S/C34H34F3N5O5/c1-6-28(43)39-27-18-23(8-7-21(27)4)29-26-17-24(32(44)46-20(2)3)19-38-31(26)42(47-33(45)34(35,36)37)30(29)22-9-11-25(12-10-22)41-15-13-40(5)14-16-41/h6-12,17-20H,1,13-16H2,2-5H3,(H,39,43)
• InChIKey: ZPNVVHAKSYNDTJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 106.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate?

The IUPAC name of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate (CID 146401400) is propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)n(OC(=O)C(F)(F)F)c3ncc(C(=O)OC(C)C)cc23)ccc1C.

What is the InChIKey of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate?

The InChIKey is ZPNVVHAKSYNDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O5/c1-6-28(43)39-27-18-23(8-7-21(27)4)29-26-17-24(32(44)46-20(2)3)19-38-31(26)42(47-33(45)34(35,36)37)30(29)22-9-11-25(12-10-22)41-15-13-40(5)14-16-41/h6-12,17-20H,1,13-16H2,2-5H3,(H,39,43).

What are the key properties of propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate?

propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 649.67 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(4-methylpiperazin-1-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 146401400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).