3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

C18H11ClF4N4 — CID 90184856

IUPAC3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCc1cc(C(F)(F)F)nn1-c1cnc(N)c(C#Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C18H11ClF4N4/c1-10-7-16(18(21,22)23)26-27(10)12-8-11(17(24)25-9-12)5-6-13-14(19)3-2-4-15(13)20/h2-4,7-9H,1H3,(H2,24,25)
InChIKeyNGZAHLMOFQINAN-UHFFFAOYSA-N
MW394.76 g/mol
LogP4.37
Rot. Bonds1

About 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine

3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (PubChem CID 90184856) has the molecular formula C18H11ClF4N4 and a molecular weight of 394.76 g/mol. Its IUPAC name is 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
PubChem CID90184856
Molecular FormulaC18H11ClF4N4
Molecular Weight394.76 g/mol
Exact Mass394.06
IUPAC Name3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine
SMILESCc1cc(C(F)(F)F)nn1-c1cnc(N)c(C#Cc2c(F)cccc2Cl)c1
InChIInChI=1S/C18H11ClF4N4/c1-10-7-16(18(21,22)23)26-27(10)12-8-11(17(24)25-9-12)5-6-13-14(19)3-2-4-15(13)20/h2-4,7-9H,1H3,(H2,24,25)
InChIKeyNGZAHLMOFQINAN-UHFFFAOYSA-N
XLogP4.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The IUPAC name of 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine (CID 90184856) is 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine.
What is the SMILES notation for 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The canonical SMILES for 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is Cc1cc(C(F)(F)F)nn1-c1cnc(N)c(C#Cc2c(F)cccc2Cl)c1.
What is the InChIKey of 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
The InChIKey is NGZAHLMOFQINAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF4N4/c1-10-7-16(18(21,22)23)26-27(10)12-8-11(17(24)25-9-12)5-6-13-14(19)3-2-4-15(13)20/h2-4,7-9H,1H3,(H2,24,25).
What are the key properties of 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine?
3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine has a molecular weight of 394.76 g/mol, XLogP of 4.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-6-fluorophenyl)ethynyl]-5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyridin-2-amine is sourced from PubChem (CID 90184856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).