N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide

C27H26FN5O — CID 68760728

About N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide

N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide (PubChem CID 68760728) has the molecular formula C27H26FN5O and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide
• PubChem CID: 68760728
• Molecular Formula: C27H26FN5O
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.21
• IUPAC Name: N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide
• SMILES: CC(=O)NC(C#Cc1cncnc1)C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2
• InChI: InChI=1S/C27H26FN5O/c1-17-25-15-31-33(24-9-6-22(28)7-10-24)26(25)12-21-5-4-20(27(17)21)11-23(32-18(2)34)8-3-19-13-29-16-30-14-19/h6-7,9-10,12-17,20,23,31H,4-5,11H2,1-2H3,(H,32,34)/t17-,20+,23?/m0/s1
• InChIKey: IIXOBOTYVHXKPE-IVCMITIISA-N
• XLogP: 4.01
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide?

The IUPAC name of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide (CID 68760728) is N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide.

What is the SMILES notation for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide?

The canonical SMILES for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide is CC(=O)NC(C#Cc1cncnc1)C[C@H]1CCC2=C1[C@@H](C)C1=CNN(c3ccc(F)cc3)C1=C2.

What is the InChIKey of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide?

The InChIKey is IIXOBOTYVHXKPE-IVCMITIISA-N. The full InChI is InChI=1S/C27H26FN5O/c1-17-25-15-31-33(24-9-6-22(28)7-10-24)26(25)12-21-5-4-20(27(17)21)11-23(32-18(2)34)8-3-19-13-29-16-30-14-19/h6-7,9-10,12-17,20,23,31H,4-5,11H2,1-2H3,(H,32,34)/t17-,20+,23?/m0/s1.

What are the key properties of N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide?

N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide has a molecular weight of 455.54 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4R,5R)-1-(4-fluorophenyl)-4-methyl-4,5,6,7-tetrahydro-2H-cyclopenta[f]indazol-5-yl]-4-pyrimidin-5-ylbut-3-yn-2-yl]acetamide is sourced from PubChem (CID 68760728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).