4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

C15H10ClFN4O3 — CID 59801899

IUPAC4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C15H10ClFN4O3/c16-9-3-7(1-2-10(9)17)4-19-14(22)13-12-11(20-6-21-13)8(5-18-12)15(23)24/h1-3,5-6,18H,4H2,(H,19,22)(H,23,24)
InChIKeyFOOZOFPAHSQQCU-UHFFFAOYSA-N
MW348.72 g/mol
LogP2.38
Rot. Bonds4

About 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid

4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 59801899) has the molecular formula C15H10ClFN4O3 and a molecular weight of 348.72 g/mol. Its IUPAC name is 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID59801899
Molecular FormulaC15H10ClFN4O3
Molecular Weight348.72 g/mol
Exact Mass348.04
IUPAC Name4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12
InChIInChI=1S/C15H10ClFN4O3/c16-9-3-7(1-2-10(9)17)4-19-14(22)13-12-11(20-6-21-13)8(5-18-12)15(23)24/h1-3,5-6,18H,4H2,(H,19,22)(H,23,24)
InChIKeyFOOZOFPAHSQQCU-UHFFFAOYSA-N
XLogP2.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.72
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 59801899) is 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is O=C(O)c1c[nH]c2c(C(=O)NCc3ccc(F)c(Cl)c3)ncnc12.
What is the InChIKey of 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is FOOZOFPAHSQQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFN4O3/c16-9-3-7(1-2-10(9)17)4-19-14(22)13-12-11(20-6-21-13)8(5-18-12)15(23)24/h1-3,5-6,18H,4H2,(H,19,22)(H,23,24).
What are the key properties of 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 348.72 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 59801899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).