N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide

C16H20BN3O3 — CID 90210897

IUPACN-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cnc(NC(=O)C3CC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C16H20BN3O3/c1-15(2)16(3,4)23-17(22-15)12-7-11(8-18)13(19-9-12)20-14(21)10-5-6-10/h7,9-10H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyDGSTVKJASFBLBJ-UHFFFAOYSA-N
MW313.17 g/mol
LogP1.60
Rot. Bonds3

About N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide

N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 90210897) has the molecular formula C16H20BN3O3 and a molecular weight of 313.17 g/mol. Its IUPAC name is N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
PubChem CID90210897
Molecular FormulaC16H20BN3O3
Molecular Weight313.17 g/mol
Exact Mass313.16
IUPAC NameN-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide
SMILESCC1(C)OB(c2cnc(NC(=O)C3CC3)c(C#N)c2)OC1(C)C
InChIInChI=1S/C16H20BN3O3/c1-15(2)16(3,4)23-17(22-15)12-7-11(8-18)13(19-9-12)20-14(21)10-5-6-10/h7,9-10H,5-6H2,1-4H3,(H,19,20,21)
InChIKeyDGSTVKJASFBLBJ-UHFFFAOYSA-N
XLogP1.60
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide (CID 90210897) is N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide is CC1(C)OB(c2cnc(NC(=O)C3CC3)c(C#N)c2)OC1(C)C.
What is the InChIKey of N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is DGSTVKJASFBLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN3O3/c1-15(2)16(3,4)23-17(22-15)12-7-11(8-18)13(19-9-12)20-14(21)10-5-6-10/h7,9-10H,5-6H2,1-4H3,(H,19,20,21).
What are the key properties of N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide?
N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 313.17 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 90210897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).