propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

C35H38F3N5O5 — CID 146405399

About propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid

propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146405399) has the molecular formula C35H38F3N5O5 and a molecular weight of 665.71 g/mol. Its IUPAC name is propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 146405399
• Molecular Formula: C35H38F3N5O5
• Molecular Weight: 665.71 g/mol
• Exact Mass: 665.28
• IUPAC Name: propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c(C)cc1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C33H37N5O3.C2HF3O2/c1-7-29(39)35-28-18-26(21(4)16-22(28)5)30-27-17-24(33(40)41-20(2)3)19-34-32(27)36-31(30)23-8-10-25(11-9-23)38-14-12-37(6)13-15-38;3-2(4,5)1(6)7/h7-11,16-20H,1,12-15H2,2-6H3,(H,34,36)(H,35,39);(H,6,7)
• InChIKey: ODWLXEZMJPOROV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 127.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.71
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid (CID 146405399) is propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is C=CC(=O)Nc1cc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c3ncc(C(=O)OC(C)C)cc23)c(C)cc1C.O=C(O)C(F)(F)F.

What is the InChIKey of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is ODWLXEZMJPOROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3.C2HF3O2/c1-7-29(39)35-28-18-26(21(4)16-22(28)5)30-27-17-24(33(40)41-20(2)3)19-34-32(27)36-31(30)23-8-10-25(11-9-23)38-14-12-37(6)13-15-38;3-2(4,5)1(6)7/h7-11,16-20H,1,12-15H2,2-6H3,(H,34,36)(H,35,39);(H,6,7).

What are the key properties of propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid?

propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 665.71 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2,4-dimethyl-5-(prop-2-enoylamino)phenyl]-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146405399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).