2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide

C31H37BN4O3 — CID 168929517

IUPAC2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)C)c1
InChIInChI=1S/C31H37BN4O3/c1-19(2)22-12-23(14-24(13-22)32-38-30(6,7)31(8,9)39-32)26-16-25(17-35-20(26)3)36-28(37)21-10-11-34-27(15-21)29(4,5)18-33/h10-17,19H,1-9H3,(H,36,37)
InChIKeyMZPSJPKLUJOIDJ-UHFFFAOYSA-N
MW524.47 g/mol
LogP5.93
Rot. Bonds6

About 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide

2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 168929517) has the molecular formula C31H37BN4O3 and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID168929517
Molecular FormulaC31H37BN4O3
Molecular Weight524.47 g/mol
Exact Mass524.30
IUPAC Name2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)C)c1
InChIInChI=1S/C31H37BN4O3/c1-19(2)22-12-23(14-24(13-22)32-38-30(6,7)31(8,9)39-32)26-16-25(17-35-20(26)3)36-28(37)21-10-11-34-27(15-21)29(4,5)18-33/h10-17,19H,1-9H3,(H,36,37)
InChIKeyMZPSJPKLUJOIDJ-UHFFFAOYSA-N
XLogP5.93
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 55.93
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-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide (CID 168929517) is 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)C)c1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is MZPSJPKLUJOIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BN4O3/c1-19(2)22-12-23(14-24(13-22)32-38-30(6,7)31(8,9)39-32)26-16-25(17-35-20(26)3)36-28(37)21-10-11-34-27(15-21)29(4,5)18-33/h10-17,19H,1-9H3,(H,36,37).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 524.47 g/mol, XLogP of 5.93, 6 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-[6-methyl-5-[3-propan-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 168929517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).