5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide

C22H22F2N4O4 — CID 126725019

About 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide

5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide (PubChem CID 126725019) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide
• PubChem CID: 126725019
• Molecular Formula: C22H22F2N4O4
• Molecular Weight: 444.44 g/mol
• Exact Mass: 444.16
• IUPAC Name: 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide
• SMILES: CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3OC(C)(C)C(F)(F)C4)c2)C1=O
• InChI: InChI=1S/C22H22F2N4O4/c1-20(2)22(23,24)12-15-16(17(25)29)26-28(18(15)32-20)14-6-4-5-13(11-14)7-8-21(31)9-10-27(3)19(21)30/h4-6,11,31H,9-10,12H2,1-3H3,(H2,25,29)/t21-/m0/s1
• InChIKey: YZWDGCVXJGJIJO-NRFANRHFSA-N
• XLogP: 1.26
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.44
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
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 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide?

The IUPAC name of 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide (CID 126725019) is 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide.

What is the SMILES notation for 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide?

The canonical SMILES for 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3OC(C)(C)C(F)(F)C4)c2)C1=O.

What is the InChIKey of 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide?

The InChIKey is YZWDGCVXJGJIJO-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F2N4O4/c1-20(2)22(23,24)12-15-16(17(25)29)26-28(18(15)32-20)14-6-4-5-13(11-14)7-8-21(31)9-10-27(3)19(21)30/h4-6,11,31H,9-10,12H2,1-3H3,(H2,25,29)/t21-/m0/s1.

What are the key properties of 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide?

5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,6-dimethyl-4H-pyrano[3,2-d]pyrazole-3-carboxamide is sourced from PubChem (CID 126725019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).