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

C35H35F3N4O5 — CID 146405393

About propan-2-yl 2-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 146405393) has the molecular formula C35H35F3N4O5 and a molecular weight of 648.68 g/mol. Its IUPAC name is propan-2-yl 2-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 146405393
• Molecular Formula: C35H35F3N4O5
• Molecular Weight: 648.68 g/mol
• Exact Mass: 648.26
• IUPAC Name: propan-2-yl 2-[4-(1-methylpiperidin-4-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(C4CCN(C)CC4)cc3)n(OC(=O)C(F)(F)F)c3ncc(C(=O)OC(C)C)cc23)ccc1C
• InChI: InChI=1S/C35H35F3N4O5/c1-6-29(43)40-28-18-25(8-7-21(28)4)30-27-17-26(33(44)46-20(2)3)19-39-32(27)42(47-34(45)35(36,37)38)31(30)24-11-9-22(10-12-24)23-13-15-41(5)16-14-23/h6-12,17-20,23H,1,13-16H2,2-5H3,(H,40,43)
• InChIKey: IPBBWTXUKUGAAV-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 102.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)phenyl]-3-[4-methyl-3-(prop-2-enoylamino)phenyl]-1-(2,2,2-trifluoroacetyl)oxypyrrolo[2,3-b]pyridine-5-carboxylate (CID 146405393) is propan-2-yl 2-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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(C4CCN(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-(1-methylpiperidin-4-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 IPBBWTXUKUGAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N4O5/c1-6-29(43)40-28-18-25(8-7-21(28)4)30-27-17-26(33(44)46-20(2)3)19-39-32(27)42(47-34(45)35(36,37)38)31(30)24-11-9-22(10-12-24)23-13-15-41(5)16-14-23/h6-12,17-20,23H,1,13-16H2,2-5H3,(H,40,43).

What are the key properties of propan-2-yl 2-[4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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 648.68 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-(1-methylpiperidin-4-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 146405393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).