3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C34H44N12O4 — CID 176944410

About 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176944410) has the molecular formula C34H44N12O4 and a molecular weight of 684.81 g/mol. Its IUPAC name is 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 176944410
• Molecular Formula: C34H44N12O4
• Molecular Weight: 684.81 g/mol
• Exact Mass: 684.36
• IUPAC Name: 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CC2CNCC2C1
• InChI: InChI=1S/C34H44N12O4/c1-3-46-27(11-20(2)43-46)33(49)42-34-41-26-13-22(31(37)48)17-40-32(26)45(34)9-5-4-7-39-29-25(35)12-21(30(36)47)14-28(29)50-10-6-8-44-18-23-15-38-16-24(23)19-44/h4-5,11-14,17,23-24,38-39H,3,6-10,15-16,18-19,35H2,1-2H3,(H2,36,47)(H2,37,48)(H,41,42,49)/b5-4+
• InChIKey: ATGIQSPIKYBNGY-SNAWJCMRSA-N
• XLogP: 1.58
• TPSA: 226.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	684.81
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176944410) is 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CC2CNCC2C1.

What is the InChIKey of 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is ATGIQSPIKYBNGY-SNAWJCMRSA-N. The full InChI is InChI=1S/C34H44N12O4/c1-3-46-27(11-20(2)43-46)33(49)42-34-41-26-13-22(31(37)48)17-40-32(26)45(34)9-5-4-7-39-29-25(35)12-21(30(36)47)14-28(29)50-10-6-8-44-18-23-15-38-16-24(23)19-44/h4-5,11-14,17,23-24,38-39H,3,6-10,15-16,18-19,35H2,1-2H3,(H2,36,47)(H2,37,48)(H,41,42,49)/b5-4+.

What are the key properties of 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 684.81 g/mol, XLogP of 1.58, 15 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176944410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).