N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide

C31H38FN5O4 — CID 156906788

About N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide (PubChem CID 156906788) has the molecular formula C31H38FN5O4 and a molecular weight of 563.67 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide
• PubChem CID: 156906788
• Molecular Formula: C31H38FN5O4
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.29
• IUPAC Name: N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide
• SMILES: CC(C)(C)c1ccc(N(C(=O)C2NNC(O)C2CCO)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1
• InChI: InChI=1S/C31H38FN5O4/c1-31(2,3)22-9-11-24(12-10-22)37(30(41)26-25(14-17-38)28(39)36-35-26)27(21-7-5-15-33-19-21)29(40)34-16-13-20-6-4-8-23(32)18-20/h4-12,15,18-19,25-28,35-36,38-39H,13-14,16-17H2,1-3H3,(H,34,40)
• InChIKey: BBUOGUMGUSGJTA-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 126.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide (CID 156906788) is N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2NNC(O)C2CCO)C(C(=O)NCCc2cccc(F)c2)c2cccnc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide?

The InChIKey is BBUOGUMGUSGJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O4/c1-31(2,3)22-9-11-24(12-10-22)37(30(41)26-25(14-17-38)28(39)36-35-26)27(21-7-5-15-33-19-21)29(40)34-16-13-20-6-4-8-23(32)18-20/h4-12,15,18-19,25-28,35-36,38-39H,13-14,16-17H2,1-3H3,(H,34,40).

What are the key properties of N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide?

N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide has a molecular weight of 563.67 g/mol, XLogP of 2.74, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[2-[2-(3-fluorophenyl)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-5-hydroxy-4-(2-hydroxyethyl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 156906788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).