potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide

C17H11F3KN5 — CID 162127690

IUPACpotassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide
SMILES[C-]#[N+]C1=C(C)N=C(C(F)(F)F)C(=C=[N-])[C@H]1c1ccc2n[nH]c(C)c2c1.[K+]
InChIInChI=1S/C17H11F3N5.K/c1-8-11-6-10(4-5-13(11)25-24-8)14-12(7-21)16(17(18,19)20)23-9(2)15(14)22-3;/h4-6,14H,1-2H3,(H,24,25);/q-1;+1/t14-;/m1./s1
InChIKeyCFEQGJZOBQEJKQ-PFEQFJNWSA-N
MW381.40 g/mol
LogP1.29
Rot. Bonds1

About potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide

potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide (PubChem CID 162127690) has the molecular formula C17H11F3KN5 and a molecular weight of 381.40 g/mol. Its IUPAC name is potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide.

Molecular Properties

Compound Namepotassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide
PubChem CID162127690
Molecular FormulaC17H11F3KN5
Molecular Weight381.40 g/mol
Exact Mass381.06
IUPAC Namepotassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide
SMILES[C-]#[N+]C1=C(C)N=C(C(F)(F)F)C(=C=[N-])[C@H]1c1ccc2n[nH]c(C)c2c1.[K+]
InChIInChI=1S/C17H11F3N5.K/c1-8-11-6-10(4-5-13(11)25-24-8)14-12(7-21)16(17(18,19)20)23-9(2)15(14)22-3;/h4-6,14H,1-2H3,(H,24,25);/q-1;+1/t14-;/m1./s1
InChIKeyCFEQGJZOBQEJKQ-PFEQFJNWSA-N
XLogP1.29
TPSA67.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide?
The IUPAC name of potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide (CID 162127690) is potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide.
What is the SMILES notation for potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide?
The canonical SMILES for potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide is [C-]#[N+]C1=C(C)N=C(C(F)(F)F)C(=C=[N-])[C@H]1c1ccc2n[nH]c(C)c2c1.[K+].
What is the InChIKey of potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide?
The InChIKey is CFEQGJZOBQEJKQ-PFEQFJNWSA-N. The full InChI is InChI=1S/C17H11F3N5.K/c1-8-11-6-10(4-5-13(11)25-24-8)14-12(7-21)16(17(18,19)20)23-9(2)15(14)22-3;/h4-6,14H,1-2H3,(H,24,25);/q-1;+1/t14-;/m1./s1.
What are the key properties of potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide?
potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide has a molecular weight of 381.40 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(4R)-5-isocyano-6-methyl-4-(3-methyl-2H-indazol-5-yl)-2-(trifluoromethyl)-4H-pyridin-3-ylidene]methylideneazanide is sourced from PubChem (CID 162127690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).