2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine

C42H43BF2IN7O3 — CID 123249861

IUPAC2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine
SMILESCC(C)(C)C(=O)Nc1ncccc1B1OC(C)(C)C(C)(C)O1.Cc1ncccc1-c1cc(-c2cccnc2)cnc1F.Fc1ncc(-c2cccnc2)cc1I
InChIInChI=1S/C16H25BN2O3.C16H12FN3.C10H6FIN2/c1-14(2,3)13(20)19-12-11(9-8-10-18-12)17-21-15(4,5)16(6,7)22-17;1-11-14(5-3-7-19-11)15-8-13(10-20-16(15)17)12-4-2-6-18-9-12;11-10-9(12)4-8(6-14-10)7-2-1-3-13-5-7/h8-10H,1-7H3,(H,18,19,20);2-10H,1H3;1-6H
InChIKeyZCAISOYZLXGQMN-UHFFFAOYSA-N
MW869.56 g/mol
LogP8.91
Rot. Bonds5

About 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine

2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine (PubChem CID 123249861) has the molecular formula C42H43BF2IN7O3 and a molecular weight of 869.56 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine
PubChem CID123249861
Molecular FormulaC42H43BF2IN7O3
Molecular Weight869.56 g/mol
Exact Mass869.25
IUPAC Name2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine
SMILESCC(C)(C)C(=O)Nc1ncccc1B1OC(C)(C)C(C)(C)O1.Cc1ncccc1-c1cc(-c2cccnc2)cnc1F.Fc1ncc(-c2cccnc2)cc1I
InChIInChI=1S/C16H25BN2O3.C16H12FN3.C10H6FIN2/c1-14(2,3)13(20)19-12-11(9-8-10-18-12)17-21-15(4,5)16(6,7)22-17;1-11-14(5-3-7-19-11)15-8-13(10-20-16(15)17)12-4-2-6-18-9-12;11-10-9(12)4-8(6-14-10)7-2-1-3-13-5-7/h8-10H,1-7H3,(H,18,19,20);2-10H,1H3;1-6H
InChIKeyZCAISOYZLXGQMN-UHFFFAOYSA-N
XLogP8.91
TPSA124.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.56
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine with MolForge

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Related Compounds

N-[6-[1-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]-2-pyridinyl]acetamide
CID 11704288
N-[6-[2-(4-fluorophenyl)-2,2-dipyridin-3-ylethyl]-2-pyridinyl]acetamide
CID 68797442
ethane;2-[4-(2-methyl-4-pyridinyl)phenyl]-N-(5-pyridin-3-yl-2-pyridinyl)acetamide;2-[4-(2-methyl-4-pyridinyl)-3-(trifluoromethyl)phenyl]-N-(5-phenyl-2-pyridinyl)acetamide;molecular hydrogen
CID 144049393
N-[4-[4-[2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]-2-pyridinyl]acetamide
CID 176565582
N-[6-(1,2,2-tripyridin-3-ylethyl)-2-pyridinyl]acetamide
CID 11509457
N-[6-(1-pyridin-2-yl-2,2-dipyridin-3-ylethyl)-2-pyridinyl]acetamide
CID 11689755
N-[6-(2-pyridin-2-yl-2,2-dipyridin-3-ylethyl)-2-pyridinyl]acetamide
CID 67011187
tert-butyl N-[6-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-1,1-dipyridin-3-ylethyl]-2-pyridinyl]carbamate
CID 68798939
N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-[4-(2-fluoro-4-pyridinyl)phenyl]acetamide;N-[5-(4-acetylpiperazin-1-yl)-2-pyridinyl]-2-(4-iodophenyl)acetamide;(2-fluoro-4-pyridinyl)boronic acid
CID 157208587
[1-[(2-Amino-4-pyridinyl)methyl]-4-fluoropiperidin-4-yl]-[4-[1-(5-fluoro-2-pyridinyl)ethyl]piperidin-1-yl]methanone;tert-butyl 4-[1-(5-fluoro-2-pyridinyl)ethyl]piperidine-1-carboxylate
CID 158145501
trans-(1R,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide;trans-(1S,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 158181531
cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide;cis-(1S,2S)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-fluorocyclopropane-1-carboxamide
CID 158181532

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine?
The IUPAC name of 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine (CID 123249861) is 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine.
What is the SMILES notation for 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine?
The canonical SMILES for 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine is CC(C)(C)C(=O)Nc1ncccc1B1OC(C)(C)C(C)(C)O1.Cc1ncccc1-c1cc(-c2cccnc2)cnc1F.Fc1ncc(-c2cccnc2)cc1I.
What is the InChIKey of 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine?
The InChIKey is ZCAISOYZLXGQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BN2O3.C16H12FN3.C10H6FIN2/c1-14(2,3)13(20)19-12-11(9-8-10-18-12)17-21-15(4,5)16(6,7)22-17;1-11-14(5-3-7-19-11)15-8-13(10-20-16(15)17)12-4-2-6-18-9-12;11-10-9(12)4-8(6-14-10)7-2-1-3-13-5-7/h8-10H,1-7H3,(H,18,19,20);2-10H,1H3;1-6H.
What are the key properties of 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine?
2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine has a molecular weight of 869.56 g/mol, XLogP of 8.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propanamide;2-fluoro-3-iodo-5-pyridin-3-ylpyridine;2-fluoro-3-(2-methyl-3-pyridinyl)-5-pyridin-3-ylpyridine is sourced from PubChem (CID 123249861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).