N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C26H29ClF3N6O3+ — CID 118172964

IUPACN-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(CC(=O)[N+]3(C4CCNCC4)CCC(O)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H28ClF3N6O3/c27-19-13-21-16(12-22(19)33-25(39)20-2-1-3-23(32-20)26(28,29)30)14-35(34-21)15-24(38)36(10-6-18(37)7-11-36)17-4-8-31-9-5-17/h1-3,12-14,17-18,31,37H,4-11,15H2/p+1
InChIKeyFKJSNBAXMMLPNM-UHFFFAOYSA-O
MW566.00 g/mol
LogP3.61
Rot. Bonds5

About N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 118172964) has the molecular formula C26H29ClF3N6O3+ and a molecular weight of 566.00 g/mol. Its IUPAC name is N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID118172964
Molecular FormulaC26H29ClF3N6O3+
Molecular Weight566.00 g/mol
Exact Mass565.19
IUPAC NameN-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESO=C(Nc1cc2cn(CC(=O)[N+]3(C4CCNCC4)CCC(O)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C26H28ClF3N6O3/c27-19-13-21-16(12-22(19)33-25(39)20-2-1-3-23(32-20)26(28,29)30)14-35(34-21)15-24(38)36(10-6-18(37)7-11-36)17-4-8-31-9-5-17/h1-3,12-14,17-18,31,37H,4-11,15H2/p+1
InChIKeyFKJSNBAXMMLPNM-UHFFFAOYSA-O
XLogP3.61
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.00
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 118172964) is N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is O=C(Nc1cc2cn(CC(=O)[N+]3(C4CCNCC4)CCC(O)CC3)nc2cc1Cl)c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is FKJSNBAXMMLPNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28ClF3N6O3/c27-19-13-21-16(12-22(19)33-25(39)20-2-1-3-23(32-20)26(28,29)30)14-35(34-21)15-24(38)36(10-6-18(37)7-11-36)17-4-8-31-9-5-17/h1-3,12-14,17-18,31,37H,4-11,15H2/p+1.
What are the key properties of N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?
N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 566.00 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-[2-(4-hydroxy-1-piperidin-4-ylpiperidin-1-ium-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 118172964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).