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

C18H14F3N3O4 — CID 66866759

IUPAC4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C18H14F3N3O4/c19-11-3-9(12(27-6-8-1-2-8)4-13(11)28-18(20)21)14-16-15(24-7-23-14)10(5-22-16)17(25)26/h3-5,7-8,18,22H,1-2,6H2,(H,25,26)
InChIKeyLSZVWFYRLDXWQW-UHFFFAOYSA-N
MW393.32 g/mol
LogP3.85
Rot. Bonds7

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

4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 66866759) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID66866759
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C18H14F3N3O4/c19-11-3-9(12(27-6-8-1-2-8)4-13(11)28-18(20)21)14-16-15(24-7-23-14)10(5-22-16)17(25)26/h3-5,7-8,18,22H,1-2,6H2,(H,25,26)
InChIKeyLSZVWFYRLDXWQW-UHFFFAOYSA-N
XLogP3.85
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid (CID 66866759) is 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is O=C(O)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is LSZVWFYRLDXWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c19-11-3-9(12(27-6-8-1-2-8)4-13(11)28-18(20)21)14-16-15(24-7-23-14)10(5-22-16)17(25)26/h3-5,7-8,18,22H,1-2,6H2,(H,25,26).
What are the key properties of 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid?
4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 393.32 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 66866759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).