1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide

C25H30ClFN4O3 — CID 123850106

About 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide

1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123850106) has the molecular formula C25H30ClFN4O3 and a molecular weight of 488.99 g/mol. Its IUPAC name is 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123850106
• Molecular Formula: C25H30ClFN4O3
• Molecular Weight: 488.99 g/mol
• Exact Mass: 488.20
• IUPAC Name: 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: C=CCCN1CC(F)CC1C(=O)NC(Cc1ccc(OCC=C)c(Cl)c1)C(=O)NC1(C#N)CC1
• InChI: InChI=1S/C25H30ClFN4O3/c1-3-5-10-31-15-18(27)14-21(31)24(33)29-20(23(32)30-25(16-28)8-9-25)13-17-6-7-22(19(26)12-17)34-11-4-2/h3-4,6-7,12,18,20-21H,1-2,5,8-11,13-15H2,(H,29,33)(H,30,32)
• InChIKey: PVPHXEVGGITLGZ-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 94.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.99
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide (CID 123850106) is 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide is C=CCCN1CC(F)CC1C(=O)NC(Cc1ccc(OCC=C)c(Cl)c1)C(=O)NC1(C#N)CC1.

What is the InChIKey of 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is PVPHXEVGGITLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClFN4O3/c1-3-5-10-31-15-18(27)14-21(31)24(33)29-20(23(32)30-25(16-28)8-9-25)13-17-6-7-22(19(26)12-17)34-11-4-2/h3-4,6-7,12,18,20-21H,1-2,5,8-11,13-15H2,(H,29,33)(H,30,32).

What are the key properties of 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide?

1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 488.99 g/mol, XLogP of 3.09, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enyl-N-[3-(3-chloro-4-prop-2-enoxyphenyl)-1-[(1-cyanocyclopropyl)amino]-1-oxopropan-2-yl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123850106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).