3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide

C22H25N3O3 — CID 41270258

IUPAC3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)o1
InChIInChI=1S/C22H25N3O3/c1-14-12-17(14)20-8-5-16(28-20)6-9-21(26)24-18-13-15(22(23)27)4-7-19(18)25-10-2-3-11-25/h4-9,13-14,17H,2-3,10-12H2,1H3,(H2,23,27)(H,24,26)/b9-6+/t14-,17+/m1/s1
InChIKeyUHUXUQMBTISQBJ-GIYGXLGSSA-N
MW379.46 g/mol
LogP3.75
Rot. Bonds6

About 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide

3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (PubChem CID 41270258) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
PubChem CID41270258
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide
SMILESC[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)o1
InChIInChI=1S/C22H25N3O3/c1-14-12-17(14)20-8-5-16(28-20)6-9-21(26)24-18-13-15(22(23)27)4-7-19(18)25-10-2-3-11-25/h4-9,13-14,17H,2-3,10-12H2,1H3,(H2,23,27)(H,24,26)/b9-6+/t14-,17+/m1/s1
InChIKeyUHUXUQMBTISQBJ-GIYGXLGSSA-N
XLogP3.75
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide (CID 41270258) is 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide is C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cc(C(N)=O)ccc2N2CCCC2)o1.
What is the InChIKey of 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
The InChIKey is UHUXUQMBTISQBJ-GIYGXLGSSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-12-17(14)20-8-5-16(28-20)6-9-21(26)24-18-13-15(22(23)27)4-7-19(18)25-10-2-3-11-25/h4-9,13-14,17H,2-3,10-12H2,1H3,(H2,23,27)(H,24,26)/b9-6+/t14-,17+/m1/s1.
What are the key properties of 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide?
3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 41270258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).