(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium

C27H24ClF3N5O3+ — CID 123560814

About (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium

(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium (PubChem CID 123560814) has the molecular formula C27H24ClF3N5O3+ and a molecular weight of 558.97 g/mol. Its IUPAC name is (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium.

Molecular Properties

• Compound Name: (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium
• PubChem CID: 123560814
• Molecular Formula: C27H24ClF3N5O3+
• Molecular Weight: 558.97 g/mol
• Exact Mass: 558.15
• IUPAC Name: (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium
• SMILES: O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(c1cccc(F)c1)[N+](=O)C1CCC(=O)N1c1ccccn1
• InChI: InChI=1S/C27H23ClF3N5O3/c28-21-9-2-1-8-20(21)25(26(38)33-18-15-27(30,31)16-18)35(19-7-5-6-17(29)14-19)36(39)23-11-12-24(37)34(23)22-10-3-4-13-32-22/h1-10,13-14,18,23,25H,11-12,15-16H2/p+1
• InChIKey: XGYBZPXZGZBXTN-UHFFFAOYSA-O
• XLogP: 5.18
• TPSA: 85.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.97
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium?

The IUPAC name of (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium (CID 123560814) is (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium.

What is the SMILES notation for (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium?

The canonical SMILES for (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium is O=C(NC1CC(F)(F)C1)C(c1ccccc1Cl)N(c1cccc(F)c1)[N+](=O)C1CCC(=O)N1c1ccccn1.

What is the InChIKey of (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium?

The InChIKey is XGYBZPXZGZBXTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H23ClF3N5O3/c28-21-9-2-1-8-20(21)25(26(38)33-18-15-27(30,31)16-18)35(19-7-5-6-17(29)14-19)36(39)23-11-12-24(37)34(23)22-10-3-4-13-32-22/h1-10,13-14,18,23,25H,11-12,15-16H2/p+1.

What are the key properties of (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium?

(N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium has a molecular weight of 558.97 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-3-fluoroanilino)-oxo-(5-oxo-1-pyridin-2-ylpyrrolidin-2-yl)azanium is sourced from PubChem (CID 123560814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).