4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

C18H21N3O4 — CID 111697783

IUPAC4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(O)COCC1CC1
InChIInChI=1S/C18H21N3O4/c1-12-16(15(8-19)18(25-12)21-6-2-3-7-21)17(23)20-9-14(22)11-24-10-13-4-5-13/h2-3,6-7,13-14,22H,4-5,9-11H2,1H3,(H,20,23)
InChIKeyJJOPYFHDKMDVSR-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.77
Rot. Bonds8

About 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide

4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (PubChem CID 111697783) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
PubChem CID111697783
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(O)COCC1CC1
InChIInChI=1S/C18H21N3O4/c1-12-16(15(8-19)18(25-12)21-6-2-3-7-21)17(23)20-9-14(22)11-24-10-13-4-5-13/h2-3,6-7,13-14,22H,4-5,9-11H2,1H3,(H,20,23)
InChIKeyJJOPYFHDKMDVSR-UHFFFAOYSA-N
XLogP1.77
TPSA100.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The IUPAC name of 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide (CID 111697783) is 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The canonical SMILES for 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCC(O)COCC1CC1.
What is the InChIKey of 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
The InChIKey is JJOPYFHDKMDVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-16(15(8-19)18(25-12)21-6-2-3-7-21)17(23)20-9-14(22)11-24-10-13-4-5-13/h2-3,6-7,13-14,22H,4-5,9-11H2,1H3,(H,20,23).
What are the key properties of 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide?
4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-(cyclopropylmethoxy)-2-hydroxypropyl]-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide is sourced from PubChem (CID 111697783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).