2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

C23H20FN5O2 — CID 174732422

About 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde

2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 174732422) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• PubChem CID: 174732422
• Molecular Formula: C23H20FN5O2
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.16
• IUPAC Name: 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
• SMILES: CC1(C)c2c(nc(-n3nc(Cc4ccccc4F)c4ccccc43)[nH]c2=O)NC1C=O
• InChI: InChI=1S/C23H20FN5O2/c1-23(2)18(12-30)25-20-19(23)21(31)27-22(26-20)29-17-10-6-4-8-14(17)16(28-29)11-13-7-3-5-9-15(13)24/h3-10,12,18H,11H2,1-2H3,(H2,25,26,27,31)
• InChIKey: NSIVJRREOMPEQB-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The IUPAC name of 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde (CID 174732422) is 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The canonical SMILES for 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is CC1(C)c2c(nc(-n3nc(Cc4ccccc4F)c4ccccc43)[nH]c2=O)NC1C=O.

What is the InChIKey of 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

The InChIKey is NSIVJRREOMPEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-23(2)18(12-30)25-20-19(23)21(31)27-22(26-20)29-17-10-6-4-8-14(17)16(28-29)11-13-7-3-5-9-15(13)24/h3-10,12,18H,11H2,1-2H3,(H2,25,26,27,31).

What are the key properties of 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde?

2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 417.44 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(2-fluorophenyl)methyl]indazol-1-yl]-5,5-dimethyl-4-oxo-6,7-dihydro-3H-pyrrolo[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 174732422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).