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

C22H27BN4O3 — CID 90408785

IUPAC2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H27BN4O3/c1-14-17(23-29-21(4,5)22(6,7)30-23)11-16(12-26-14)27-19(28)15-8-9-25-18(10-15)20(2,3)13-24/h8-12H,1-7H3,(H,27,28)
InChIKeyOPTDDSBDAURTGM-UHFFFAOYSA-N
MW406.30 g/mol
LogP3.14
Rot. Bonds4

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

2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 90408785) has the molecular formula C22H27BN4O3 and a molecular weight of 406.30 g/mol. Its IUPAC name is 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
PubChem CID90408785
Molecular FormulaC22H27BN4O3
Molecular Weight406.30 g/mol
Exact Mass406.22
IUPAC Name2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide
SMILESCc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C22H27BN4O3/c1-14-17(23-29-21(4,5)22(6,7)30-23)11-16(12-26-14)27-19(28)15-8-9-25-18(10-15)20(2,3)13-24/h8-12H,1-7H3,(H,27,28)
InChIKeyOPTDDSBDAURTGM-UHFFFAOYSA-N
XLogP3.14
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide (CID 90408785) is 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide is Cc1ncc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is OPTDDSBDAURTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BN4O3/c1-14-17(23-29-21(4,5)22(6,7)30-23)11-16(12-26-14)27-19(28)15-8-9-25-18(10-15)20(2,3)13-24/h8-12H,1-7H3,(H,27,28).
What are the key properties of 2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide?
2-(2-cyanopropan-2-yl)-N-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 406.30 g/mol, XLogP of 3.14, 4 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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 90408785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).