N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

C23H30BN3O3 — CID 11258289

IUPACN-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H30BN3O3/c1-16-8-9-18(15-19(16)24-29-22(2,3)23(4,5)30-24)26-21(28)17-10-11-25-20(14-17)27-12-6-7-13-27/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,26,28)
InChIKeyQXSQYQQZUNRHCG-UHFFFAOYSA-N
MW407.32 g/mol
LogP3.54
Rot. Bonds4

About N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide

N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (PubChem CID 11258289) has the molecular formula C23H30BN3O3 and a molecular weight of 407.32 g/mol. Its IUPAC name is N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
PubChem CID11258289
Molecular FormulaC23H30BN3O3
Molecular Weight407.32 g/mol
Exact Mass407.24
IUPAC NameN-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H30BN3O3/c1-16-8-9-18(15-19(16)24-29-22(2,3)23(4,5)30-24)26-21(28)17-10-11-25-20(14-17)27-12-6-7-13-27/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,26,28)
InChIKeyQXSQYQQZUNRHCG-UHFFFAOYSA-N
XLogP3.54
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90408534
N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-morpholin-4-ylpyridine-4-carboxamide
CID 67061351
N-[4-methyl-3-(3-methyl-1,2-benzoxazol-5-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 44580730
2-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 109166232
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
2-(azepan-1-yl)-N-(4-propan-2-yloxyphenyl)pyridine-4-carboxamide
CID 109176065
N-[3-(dimethylamino)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 84574864
6-(difluoromethyl)-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine-3-carboxamide
CID 176572500
3-fluoro-N-(3-iodo-4-methylphenyl)-4-methylbenzamide;3-fluoro-4-methyl-N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide
CID 159302693
N-(1H-indazol-6-yl)-2-pyrrolidin-1-ylpyridine-4-carboxamide
CID 84574865
2-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 109168800
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-piperidin-1-ylpyridine-4-carboxamide
CID 109166248

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The IUPAC name of N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide (CID 11258289) is N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The canonical SMILES for N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
The InChIKey is QXSQYQQZUNRHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN3O3/c1-16-8-9-18(15-19(16)24-29-22(2,3)23(4,5)30-24)26-21(28)17-10-11-25-20(14-17)27-12-6-7-13-27/h8-11,14-15H,6-7,12-13H2,1-5H3,(H,26,28).
What are the key properties of N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide?
N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide has a molecular weight of 407.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-pyrrolidin-1-ylpyridine-4-carboxamide is sourced from PubChem (CID 11258289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).