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

C20H18F3N3O4 — CID 66866071

IUPACethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C20H18F3N3O4/c1-2-28-19(27)12-7-24-18-16(25-9-26-17(12)18)11-5-13(21)15(30-20(22)23)6-14(11)29-8-10-3-4-10/h5-7,9-10,20,24H,2-4,8H2,1H3
InChIKeyHJEASURYVMQZNF-UHFFFAOYSA-N
MW421.38 g/mol
LogP4.33
Rot. Bonds8

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

ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (PubChem CID 66866071) has the molecular formula C20H18F3N3O4 and a molecular weight of 421.38 g/mol. Its IUPAC name is ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
PubChem CID66866071
Molecular FormulaC20H18F3N3O4
Molecular Weight421.38 g/mol
Exact Mass421.12
IUPAC Nameethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12
InChIInChI=1S/C20H18F3N3O4/c1-2-28-19(27)12-7-24-18-16(25-9-26-17(12)18)11-5-13(21)15(30-20(22)23)6-14(11)29-8-10-3-4-10/h5-7,9-10,20,24H,2-4,8H2,1H3
InChIKeyHJEASURYVMQZNF-UHFFFAOYSA-N
XLogP4.33
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate (CID 66866071) is ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is CCOC(=O)c1c[nH]c2c(-c3cc(F)c(OC(F)F)cc3OCC3CC3)ncnc12.
What is the InChIKey of ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
The InChIKey is HJEASURYVMQZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4/c1-2-28-19(27)12-7-24-18-16(25-9-26-17(12)18)11-5-13(21)15(30-20(22)23)6-14(11)29-8-10-3-4-10/h5-7,9-10,20,24H,2-4,8H2,1H3.
What are the key properties of ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate?
ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate has a molecular weight of 421.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(cyclopropylmethoxy)-4-(difluoromethoxy)-5-fluorophenyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 66866071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).