2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide

C29H29BN4O3 — CID 174076787

IUPAC2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
SMILESCC(C)(C#N)c1cc(C(=O)Nc2ccc(C#N)c(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)ccn1
InChIInChI=1S/C29H29BN4O3/c1-27(2,18-32)25-15-20(12-13-33-25)26(35)34-23-11-10-21(17-31)24(16-23)19-8-7-9-22(14-19)30-36-28(3,4)29(5,6)37-30/h7-16H,1-6H3,(H,34,35)
InChIKeyKNVWVEMEDPKXDP-UHFFFAOYSA-N
MW492.39 g/mol
LogP4.97
Rot. Bonds5

About 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide (PubChem CID 174076787) has the molecular formula C29H29BN4O3 and a molecular weight of 492.39 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
PubChem CID174076787
Molecular FormulaC29H29BN4O3
Molecular Weight492.39 g/mol
Exact Mass492.23
IUPAC Name2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
SMILESCC(C)(C#N)c1cc(C(=O)Nc2ccc(C#N)c(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)ccn1
InChIInChI=1S/C29H29BN4O3/c1-27(2,18-32)25-15-20(12-13-33-25)26(35)34-23-11-10-21(17-31)24(16-23)19-8-7-9-22(14-19)30-36-28(3,4)29(5,6)37-30/h7-16H,1-6H3,(H,34,35)
InChIKeyKNVWVEMEDPKXDP-UHFFFAOYSA-N
XLogP4.97
TPSA108.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.39
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide with MolForge

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Related Compounds

N-[4-methyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 168930622
2-(2-fluoropropan-2-yl)-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
CID 169024567
2-tert-butyl-N-[4-methyl-3-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 168929975
2-cyclopropyl-N-[6-methyl-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
CID 169024758
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-[3-(1H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]phenyl]pyridine-4-carboxamide
CID 168930532
2-(2-cyanopropan-2-yl)-N-[3-(5-cyano-6-propan-2-yl-3-pyridinyl)-4-methylphenyl]pyridine-4-carboxamide
CID 130404962
N-[5-[3-(2-aminopyrimidin-4-yl)phenyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930131
N-[3-[2-(2-amino-4-pyridinyl)pyrimidin-4-yl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 168930339
N-[3-[5-cyano-6-(cyclopropylamino)-3-pyridinyl]-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 130405188
2-(2-cyanopropan-2-yl)-N-[3-[3-(3-fluorooxetan-3-yl)-5-(3-hydroxyoxetan-3-yl)phenyl]-4-methylphenyl]pyridine-4-carboxamide
CID 134609615
2-(2-cyanopropan-2-yl)-N-[5-[5-cyano-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]pyridine-4-carboxamide
CID 130417896
N-[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide
CID 169024706

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide (CID 174076787) is 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide is CC(C)(C#N)c1cc(C(=O)Nc2ccc(C#N)c(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)ccn1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?
The InChIKey is KNVWVEMEDPKXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BN4O3/c1-27(2,18-32)25-15-20(12-13-33-25)26(35)34-23-11-10-21(17-31)24(16-23)19-8-7-9-22(14-19)30-36-28(3,4)29(5,6)37-30/h7-16H,1-6H3,(H,34,35).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide has a molecular weight of 492.39 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanopropan-2-yl)-N-[4-cyano-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 174076787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).