N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide

C23H21ClF2N7O2+ — CID 59088774

IUPACN-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
SMILESO=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H20ClF2N7O2/c24-17-7-8-19(32-15-27-14-31-32)16(10-17)12-29-22(34)11-18-4-3-6-21(33(18)35)30-13-23(25,26)20-5-1-2-9-28-20/h1-10,14-15,35H,11-13H2,(H,29,34)/p+1
InChIKeyHMLZRUYBBOBBED-UHFFFAOYSA-O
MW500.92 g/mol
LogP2.90
Rot. Bonds9

About N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide

N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (PubChem CID 59088774) has the molecular formula C23H21ClF2N7O2+ and a molecular weight of 500.92 g/mol. Its IUPAC name is N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide.

Molecular Properties

Compound NameN-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
PubChem CID59088774
Molecular FormulaC23H21ClF2N7O2+
Molecular Weight500.92 g/mol
Exact Mass500.14
IUPAC NameN-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide
SMILESO=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1O)NCc1cc(Cl)ccc1-n1cncn1
InChIInChI=1S/C23H20ClF2N7O2/c24-17-7-8-19(32-15-27-14-31-32)16(10-17)12-29-22(34)11-18-4-3-6-21(33(18)35)30-13-23(25,26)20-5-1-2-9-28-20/h1-10,14-15,35H,11-13H2,(H,29,34)/p+1
InChIKeyHMLZRUYBBOBBED-UHFFFAOYSA-O
XLogP2.90
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.92
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The IUPAC name of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide (CID 59088774) is N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide.
What is the SMILES notation for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The canonical SMILES for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is O=C(Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1O)NCc1cc(Cl)ccc1-n1cncn1.
What is the InChIKey of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
The InChIKey is HMLZRUYBBOBBED-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20ClF2N7O2/c24-17-7-8-19(32-15-27-14-31-32)16(10-17)12-29-22(34)11-18-4-3-6-21(33(18)35)30-13-23(25,26)20-5-1-2-9-28-20/h1-10,14-15,35H,11-13H2,(H,29,34)/p+1.
What are the key properties of N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide?
N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide has a molecular weight of 500.92 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-2-[6-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-1-hydroxypyridin-1-ium-2-yl]acetamide is sourced from PubChem (CID 59088774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).