N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H13F3N6O2 — CID 140879746

IUPACN-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cnc1OC
InChIInChI=1S/C21H13F3N6O2/c1-25-16-9-12(10-27-20(16)32-2)29-19(31)14-11-28-30(18(14)21(22,23)24)17-7-3-6-15-13(17)5-4-8-26-15/h3-11H,2H3,(H,29,31)
InChIKeyPMXYBFLYUHJQFN-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.65
Rot. Bonds4

About N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 140879746) has the molecular formula C21H13F3N6O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID140879746
Molecular FormulaC21H13F3N6O2
Molecular Weight438.37 g/mol
Exact Mass438.11
IUPAC NameN-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILES[C-]#[N+]c1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cnc1OC
InChIInChI=1S/C21H13F3N6O2/c1-25-16-9-12(10-27-20(16)32-2)29-19(31)14-11-28-30(18(14)21(22,23)24)17-7-3-6-15-13(17)5-4-8-26-15/h3-11H,2H3,(H,29,31)
InChIKeyPMXYBFLYUHJQFN-UHFFFAOYSA-N
XLogP4.65
TPSA86.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-quinolin-5-yl-5-(trifluoromethyl)-N-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-4-carboxamide
CID 134610182
N-(5-cyano-6-cyclopropyloxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610153
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
N-(5-cyano-6-cyclopropyl-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 175593789
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-methoxy-3-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 146285197
N-[6-(4-aminobutoxy)-5-isocyano-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 140879745
N-[5-chloro-6-(4-cyanotriazol-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609953
N-[5-chloro-6-(5-cyanotriazol-1-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609813
N-[3-methylsulfonyl-4-(triazol-1-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610088
N-[6-(4-acetyltriazol-2-yl)-5-chloro-3-pyridinyl]-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 135132329
N-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137277273
N-(1,3-benzothiazol-5-yl)-1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide;1-(1-methoxyisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 175432610

Frequently Asked Questions

What is the IUPAC name of N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 140879746) is N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is [C-]#[N+]c1cc(NC(=O)c2cnn(-c3cccc4ncccc34)c2C(F)(F)F)cnc1OC.
What is the InChIKey of N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is PMXYBFLYUHJQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O2/c1-25-16-9-12(10-27-20(16)32-2)29-19(31)14-11-28-30(18(14)21(22,23)24)17-7-3-6-15-13(17)5-4-8-26-15/h3-11H,2H3,(H,29,31).
What are the key properties of N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 438.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-isocyano-6-methoxy-3-pyridinyl)-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 140879746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).