N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide

C26H32F4N6O2 — CID 166880558

IUPACN-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESC=C/C=N/C=C(\N/C=C/F)c1nn(CC(F)(F)F)c2cc(C(=O)N(CC)CC3CC(C)C(C)C3O)ncc12
InChIInChI=1S/C26H32F4N6O2/c1-5-8-31-13-21(32-9-7-27)23-19-12-33-20(11-22(19)36(34-23)15-26(28,29)30)25(38)35(6-2)14-18-10-16(3)17(4)24(18)37/h5,7-9,11-13,16-18,24,32,37H,1,6,10,14-15H2,2-4H3/b9-7+,21-13-,31-8+
InChIKeyBHJLPQLUPKGNFG-KTBVKBJMSA-N
MW536.57 g/mol
LogP4.69
Rot. Bonds10

About N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide

N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide (PubChem CID 166880558) has the molecular formula C26H32F4N6O2 and a molecular weight of 536.57 g/mol. Its IUPAC name is N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
PubChem CID166880558
Molecular FormulaC26H32F4N6O2
Molecular Weight536.57 g/mol
Exact Mass536.25
IUPAC NameN-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide
SMILESC=C/C=N/C=C(\N/C=C/F)c1nn(CC(F)(F)F)c2cc(C(=O)N(CC)CC3CC(C)C(C)C3O)ncc12
InChIInChI=1S/C26H32F4N6O2/c1-5-8-31-13-21(32-9-7-27)23-19-12-33-20(11-22(19)36(34-23)15-26(28,29)30)25(38)35(6-2)14-18-10-16(3)17(4)24(18)37/h5,7-9,11-13,16-18,24,32,37H,1,6,10,14-15H2,2-4H3/b9-7+,21-13-,31-8+
InChIKeyBHJLPQLUPKGNFG-KTBVKBJMSA-N
XLogP4.69
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The IUPAC name of N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide (CID 166880558) is N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide.
What is the SMILES notation for N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The canonical SMILES for N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide is C=C/C=N/C=C(\N/C=C/F)c1nn(CC(F)(F)F)c2cc(C(=O)N(CC)CC3CC(C)C(C)C3O)ncc12.
What is the InChIKey of N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
The InChIKey is BHJLPQLUPKGNFG-KTBVKBJMSA-N. The full InChI is InChI=1S/C26H32F4N6O2/c1-5-8-31-13-21(32-9-7-27)23-19-12-33-20(11-22(19)36(34-23)15-26(28,29)30)25(38)35(6-2)14-18-10-16(3)17(4)24(18)37/h5,7-9,11-13,16-18,24,32,37H,1,6,10,14-15H2,2-4H3/b9-7+,21-13-,31-8+.
What are the key properties of N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide?
N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide has a molecular weight of 536.57 g/mol, XLogP of 4.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(Z)-1-[[(E)-2-fluoroethenyl]amino]-2-(prop-2-enylideneamino)ethenyl]-N-[(2-hydroxy-3,4-dimethylcyclopentyl)methyl]-1-(2,2,2-trifluoroethyl)pyrazolo[4,3-c]pyridine-6-carboxamide is sourced from PubChem (CID 166880558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).