3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

C29H34F2N8O3 — CID 167081947

About 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide

3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (PubChem CID 167081947) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
• PubChem CID: 167081947
• Molecular Formula: C29H34F2N8O3
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.27
• IUPAC Name: 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1CCC(n2nc(C#Cc3c(F)cc4c(ncn4CC)c3F)c(C(N)=O)c2NCCCN2CCOCC2)C1
• InChI: InChI=1S/C29H34F2N8O3/c1-3-24(40)38-11-8-19(17-38)39-29(33-9-5-10-36-12-14-42-15-13-36)25(28(32)41)22(35-39)7-6-20-21(30)16-23-27(26(20)31)34-18-37(23)4-2/h3,16,18-19,33H,1,4-5,8-15,17H2,2H3,(H2,32,41)
• InChIKey: HJFYGLCRDURSDH-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 123.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide (CID 167081947) is 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide.

What is the SMILES notation for 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

The canonical SMILES for 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCC(n2nc(C#Cc3c(F)cc4c(ncn4CC)c3F)c(C(N)=O)c2NCCCN2CCOCC2)C1.

What is the InChIKey of 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

The InChIKey is HJFYGLCRDURSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c1-3-24(40)38-11-8-19(17-38)39-29(33-9-5-10-36-12-14-42-15-13-36)25(28(32)41)22(35-39)7-6-20-21(30)16-23-27(26(20)31)34-18-37(23)4-2/h3,16,18-19,33H,1,4-5,8-15,17H2,2H3,(H2,32,41).

What are the key properties of 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide?

3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 580.64 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(1-ethyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-5-(3-morpholin-4-ylpropylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 167081947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).