N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

C23H25F2N5O5 — CID 21042897

About N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide

N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (PubChem CID 21042897) has the molecular formula C23H25F2N5O5 and a molecular weight of 489.48 g/mol. Its IUPAC name is N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• PubChem CID: 21042897
• Molecular Formula: C23H25F2N5O5
• Molecular Weight: 489.48 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• SMILES: C#CCNC(=O)C1CC(F)(F)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C23H25F2N5O5/c1-2-10-26-21(34)17-12-23(24,25)13-30(17)22(35)19(32)16(11-14-6-4-3-5-7-14)27-20(33)15-8-9-18(31)29-28-15/h1,3-7,16-17,19,32H,8-13H2,(H,26,34)(H,27,33)(H,29,31)
• InChIKey: FLAHMSBYGWNLHB-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 140.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

The IUPAC name of N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide (CID 21042897) is N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide.

What is the SMILES notation for N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

The canonical SMILES for N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is C#CCNC(=O)C1CC(F)(F)CN1C(=O)C(O)C(Cc1ccccc1)NC(=O)C1=NNC(=O)CC1.

What is the InChIKey of N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

The InChIKey is FLAHMSBYGWNLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O5/c1-2-10-26-21(34)17-12-23(24,25)13-30(17)22(35)19(32)16(11-14-6-4-3-5-7-14)27-20(33)15-8-9-18(31)29-28-15/h1,3-7,16-17,19,32H,8-13H2,(H,26,34)(H,27,33)(H,29,31).

What are the key properties of N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide?

N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide has a molecular weight of 489.48 g/mol, XLogP of -0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4,4-difluoro-2-(prop-2-ynylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide is sourced from PubChem (CID 21042897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).