N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

C36H31F3N12O4S2 — CID 131991742

IUPACN-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NCCCNC(=O)c4nc5ccccn5n4)n[nH]3)s2)c(C(F)(F)F)n1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C36H31F3N12O4S2/c37-36(38,39)30-20(8-9-21(44-30)32(52)40-12-4-13-41-33(53)24-18-22(46-48-24)27-6-3-17-56-27)26-10-11-28(57-26)23-19-25(49-47-23)34(54)42-14-5-15-43-35(55)31-45-29-7-1-2-16-51(29)50-31/h1-3,6-11,16-19H,4-5,12-15H2,(H,40,52)(H,41,53)(H,42,54)(H,43,55)(H,46,48)(H,47,49)
InChIKeyBXHWHSNJDONEMP-UHFFFAOYSA-N
MW816.85 g/mol
LogP4.81
Rot. Bonds15

About N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide

N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 131991742) has the molecular formula C36H31F3N12O4S2 and a molecular weight of 816.85 g/mol. Its IUPAC name is N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
PubChem CID131991742
Molecular FormulaC36H31F3N12O4S2
Molecular Weight816.85 g/mol
Exact Mass816.20
IUPAC NameN-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
SMILESO=C(NCCCNC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NCCCNC(=O)c4nc5ccccn5n4)n[nH]3)s2)c(C(F)(F)F)n1)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C36H31F3N12O4S2/c37-36(38,39)30-20(8-9-21(44-30)32(52)40-12-4-13-41-33(53)24-18-22(46-48-24)27-6-3-17-56-27)26-10-11-28(57-26)23-19-25(49-47-23)34(54)42-14-5-15-43-35(55)31-45-29-7-1-2-16-51(29)50-31/h1-3,6-11,16-19H,4-5,12-15H2,(H,40,52)(H,41,53)(H,42,54)(H,43,55)(H,46,48)(H,47,49)
InChIKeyBXHWHSNJDONEMP-UHFFFAOYSA-N
XLogP4.81
TPSA216.84 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.85
LogP ≤ 54.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide (CID 131991742) is N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is O=C(NCCCNC(=O)c1ccc(-c2ccc(-c3cc(C(=O)NCCCNC(=O)c4nc5ccccn5n4)n[nH]3)s2)c(C(F)(F)F)n1)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is BXHWHSNJDONEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31F3N12O4S2/c37-36(38,39)30-20(8-9-21(44-30)32(52)40-12-4-13-41-33(53)24-18-22(46-48-24)27-6-3-17-56-27)26-10-11-28(57-26)23-19-25(49-47-23)34(54)42-14-5-15-43-35(55)31-45-29-7-1-2-16-51(29)50-31/h1-3,6-11,16-19H,4-5,12-15H2,(H,40,52)(H,41,53)(H,42,54)(H,43,55)(H,46,48)(H,47,49).
What are the key properties of N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide?
N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 816.85 g/mol, XLogP of 4.81, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[5-[6-[3-[(5-thiophen-2-yl-1H-pyrazole-3-carbonyl)amino]propylcarbamoyl]-2-(trifluoromethyl)-3-pyridinyl]thiophen-2-yl]-1H-pyrazole-3-carbonyl]amino]propyl]-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 131991742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).