5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride

C71H62Br3ClF3N19O7 — CID 161318234

IUPAC5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.Cl.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/2C24H20BrFN6O2.C17H17FN6O.C6H4BrNO2.ClH/c2*1-14(2)32-13-28-31-23(32)20-4-3-5-22(29-20)30-24(34)17-10-15(6-8-18(17)26)11-21(33)19-9-7-16(25)12-27-19;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;7-4-1-2-5(6(9)10)8-3-4;/h2*3-10,12-14H,11H2,1-2H3,(H,29,30,34);3-10H,19H2,1-2H3,(H,21,22,25);1-3H,(H,9,10);1H
InChIKeyAFNSPYPUZAIHOH-UHFFFAOYSA-N
MW1625.56 g/mol
LogP14.65
Rot. Bonds19

About 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride

5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride (PubChem CID 161318234) has the molecular formula C71H62Br3ClF3N19O7 and a molecular weight of 1625.56 g/mol. Its IUPAC name is 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride.

Molecular Properties

Compound Name5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
PubChem CID161318234
Molecular FormulaC71H62Br3ClF3N19O7
Molecular Weight1625.56 g/mol
Exact Mass1621.23
IUPAC Name5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.Cl.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/2C24H20BrFN6O2.C17H17FN6O.C6H4BrNO2.ClH/c2*1-14(2)32-13-28-31-23(32)20-4-3-5-22(29-20)30-24(34)17-10-15(6-8-18(17)26)11-21(33)19-9-7-16(25)12-27-19;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;7-4-1-2-5(6(9)10)8-3-4;/h2*3-10,12-14H,11H2,1-2H3,(H,29,30,34);3-10H,19H2,1-2H3,(H,21,22,25);1-3H,(H,9,10);1H
InChIKeyAFNSPYPUZAIHOH-UHFFFAOYSA-N
XLogP14.65
TPSA354.23 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001625.56
LogP ≤ 514.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

6-bromoisoquinoline-3-carbonyl chloride;6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 157359119
5-bromo-2-fluoro-4-methylbenzoic acid;5-bromo-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-[(E)-but-1-enyl]-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;bis(carbon dioxide);5-(2-ethylcyclopropyl)-2-fluoro-4-methyl-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine
CID 157390709
2-[2-(5-bromo-3-pyridinyl)ethynyl]-5-methylpyridine;4-(3,5-difluorophenyl)-N-(6-methyl-2-pyridinyl)pyridine-2-carboxamide;3-methyl-N-(6-methyl-2-pyridinyl)benzamide;3-methyl-5-[2-(6-methyl-2-pyridinyl)ethynyl]-1,2,4-triazine;1-(1-methyl-4-oxoimidazolidin-2-ylidene)-3-(3-methylphenyl)urea;[3-[2-(5-methyl-2-pyridinyl)ethynyl]phenyl]methanol
CID 157700617
CID 159615385
CID 159615385
5-bromo-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;1-[5-[6-[3-[6-(2-methyl-4-pyridinyl)-3-pyridinyl]propanoyl]-3-pyridinyl]-2-pyridinyl]pyrrolidin-2-one;1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]pyrrolidin-2-one
CID 160097529
sodium;5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate;4-methoxycarbonylbenzoic acid;methyl 4-[2-[4-fluoro-3-[[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamoyl]phenyl]acetyl]benzoate
CID 160573809
6-bromoisoquinoline-3-carboxylic acid;bis(6-bromo-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]isoquinoline-3-carboxamide);6-(1-propan-2-yltetrazol-5-yl)pyridin-2-amine
CID 161453511
(3-bromo-4-fluorophenyl)methanamine;2-N-[(3-bromo-4-fluorophenyl)methyl]-6-N-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methyl]pyridine-2,6-dicarboxamide;6-[[1,6-diethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridin-5-yl]methylcarbamoyl]pyridine-2-carboxylic acid;methane
CID 161947571
5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-4-ylbenzamide);2-fluoro-4-methyl-5-pyridin-4-ylbenzoic acid;pyridin-3-ylboronic acid
CID 165006435
5-bromo-2-fluoro-4-methylbenzoic acid;bis(2-fluoro-4-methyl-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]-5-pyridin-3-ylbenzamide);2-fluoro-4-methyl-5-pyridin-3-ylbenzoic acid;pyridin-3-ylboronic acid
CID 165103827

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?
The IUPAC name of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride (CID 161318234) is 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride.
What is the SMILES notation for 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?
The canonical SMILES for 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(CC(=O)c3ccc(Br)cn3)ccc2F)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(N)ccc2F)n1.Cl.O=C(O)c1ccc(Br)cn1.
What is the InChIKey of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?
The InChIKey is AFNSPYPUZAIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20BrFN6O2.C17H17FN6O.C6H4BrNO2.ClH/c2*1-14(2)32-13-28-31-23(32)20-4-3-5-22(29-20)30-24(34)17-10-15(6-8-18(17)26)11-21(33)19-9-7-16(25)12-27-19;1-10(2)24-9-20-23-16(24)14-4-3-5-15(21-14)22-17(25)12-8-11(19)6-7-13(12)18;7-4-1-2-5(6(9)10)8-3-4;/h2*3-10,12-14H,11H2,1-2H3,(H,29,30,34);3-10H,19H2,1-2H3,(H,21,22,25);1-3H,(H,9,10);1H.
What are the key properties of 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride?
5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride has a molecular weight of 1625.56 g/mol, XLogP of 14.65, 19 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;5-bromopyridine-2-carboxylic acid;bis(5-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide);hydrochloride is sourced from PubChem (CID 161318234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).