3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide

C20H24BF2N5O — CID 135416386

IUPAC3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCNC(=O)CCC1=N/C(=C\c2ccc(-c3ccc[nH]3)n2B(F)F)C=C1
InChIInChI=1S/C20H24BF2N5O/c1-27(2)13-12-25-20(29)10-7-15-5-6-16(26-15)14-17-8-9-19(28(17)21(22)23)18-4-3-11-24-18/h3-6,8-9,11,14,24H,7,10,12-13H2,1-2H3,(H,25,29)/b16-14-
InChIKeyOPOGWBJYIJLMSQ-PEZBUJJGSA-N
MW399.25 g/mol
LogP3.06
Rot. Bonds9

About 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide

3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide (PubChem CID 135416386) has the molecular formula C20H24BF2N5O and a molecular weight of 399.25 g/mol. Its IUPAC name is 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
PubChem CID135416386
Molecular FormulaC20H24BF2N5O
Molecular Weight399.25 g/mol
Exact Mass399.20
IUPAC Name3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide
SMILESCN(C)CCNC(=O)CCC1=N/C(=C\c2ccc(-c3ccc[nH]3)n2B(F)F)C=C1
InChIInChI=1S/C20H24BF2N5O/c1-27(2)13-12-25-20(29)10-7-15-5-6-16(26-15)14-17-8-9-19(28(17)21(22)23)18-4-3-11-24-18/h3-6,8-9,11,14,24H,7,10,12-13H2,1-2H3,(H,25,29)/b16-14-
InChIKeyOPOGWBJYIJLMSQ-PEZBUJJGSA-N
XLogP3.06
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The IUPAC name of 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide (CID 135416386) is 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide.
What is the SMILES notation for 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The canonical SMILES for 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide is CN(C)CCNC(=O)CCC1=N/C(=C\c2ccc(-c3ccc[nH]3)n2B(F)F)C=C1.
What is the InChIKey of 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide?
The InChIKey is OPOGWBJYIJLMSQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C20H24BF2N5O/c1-27(2)13-12-25-20(29)10-7-15-5-6-16(26-15)14-17-8-9-19(28(17)21(22)23)18-4-3-11-24-18/h3-6,8-9,11,14,24H,7,10,12-13H2,1-2H3,(H,25,29)/b16-14-.
What are the key properties of 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide?
3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide has a molecular weight of 399.25 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[[1-difluoroboranyl-5-(1H-pyrrol-2-yl)pyrrol-2-yl]methylidene]pyrrol-2-yl]-N-[2-(dimethylamino)ethyl]propanamide is sourced from PubChem (CID 135416386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).