N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide

C26H28F3N5OS — CID 44590015

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C26H28F3N5OS/c27-26(28,29)17-33-10-7-25(16-33)8-11-34(12-9-25)23-6-4-19(15-31-23)24(35)32-21-14-18(3-5-20(21)30)22-2-1-13-36-22/h1-6,13-15H,7-12,16-17,30H2,(H,32,35)
InChIKeyFOQOGEKCYXBRDV-UHFFFAOYSA-N
MW515.61 g/mol
LogP5.50
Rot. Bonds5

About N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide (PubChem CID 44590015) has the molecular formula C26H28F3N5OS and a molecular weight of 515.61 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide
PubChem CID44590015
Molecular FormulaC26H28F3N5OS
Molecular Weight515.61 g/mol
Exact Mass515.20
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1
InChIInChI=1S/C26H28F3N5OS/c27-26(28,29)17-33-10-7-25(16-33)8-11-34(12-9-25)23-6-4-19(15-31-23)24(35)32-21-14-18(3-5-20(21)30)22-2-1-13-36-22/h1-6,13-15H,7-12,16-17,30H2,(H,32,35)
InChIKeyFOQOGEKCYXBRDV-UHFFFAOYSA-N
XLogP5.50
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide (CID 44590015) is N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCN(CC(F)(F)F)C3)CC2)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide?
The InChIKey is FOQOGEKCYXBRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5OS/c27-26(28,29)17-33-10-7-25(16-33)8-11-34(12-9-25)23-6-4-19(15-31-23)24(35)32-21-14-18(3-5-20(21)30)22-2-1-13-36-22/h1-6,13-15H,7-12,16-17,30H2,(H,32,35).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide has a molecular weight of 515.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-6-[2-(2,2,2-trifluoroethyl)-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 44590015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).