(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide

C17H20F2N2O — CID 56784253

IUPAC(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)NCC1CCN(C2CC2)C1
InChIInChI=1S/C17H20F2N2O/c18-15-2-1-3-16(19)14(15)6-7-17(22)20-10-12-8-9-21(11-12)13-4-5-13/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,22)/b7-6+
InChIKeyFWFZSFWLVDFMGP-VOTSOKGWSA-N
MW306.36 g/mol
LogP2.58
Rot. Bonds5

About (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide

(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide (PubChem CID 56784253) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide
PubChem CID56784253
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1F)NCC1CCN(C2CC2)C1
InChIInChI=1S/C17H20F2N2O/c18-15-2-1-3-16(19)14(15)6-7-17(22)20-10-12-8-9-21(11-12)13-4-5-13/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,22)/b7-6+
InChIKeyFWFZSFWLVDFMGP-VOTSOKGWSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide (CID 56784253) is (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide is O=C(/C=C/c1c(F)cccc1F)NCC1CCN(C2CC2)C1.
What is the InChIKey of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide?
The InChIKey is FWFZSFWLVDFMGP-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H20F2N2O/c18-15-2-1-3-16(19)14(15)6-7-17(22)20-10-12-8-9-21(11-12)13-4-5-13/h1-3,6-7,12-13H,4-5,8-11H2,(H,20,22)/b7-6+.
What are the key properties of (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide?
(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide has a molecular weight of 306.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(2,6-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 56784253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).