N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine

C16H18ClFN4 — CID 167426571

IUPACN-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine
SMILESCCC(C)Nc1cc(Cl)ncc1C#Cc1cnn(CCF)c1
InChIInChI=1S/C16H18ClFN4/c1-3-12(2)21-15-8-16(17)19-10-14(15)5-4-13-9-20-22(11-13)7-6-18/h8-12H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyXECJQJFGOZVDAR-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.51
Rot. Bonds5

About N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine

N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine (PubChem CID 167426571) has the molecular formula C16H18ClFN4 and a molecular weight of 320.80 g/mol. Its IUPAC name is N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine.

Molecular Properties

Compound NameN-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine
PubChem CID167426571
Molecular FormulaC16H18ClFN4
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC NameN-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine
SMILESCCC(C)Nc1cc(Cl)ncc1C#Cc1cnn(CCF)c1
InChIInChI=1S/C16H18ClFN4/c1-3-12(2)21-15-8-16(17)19-10-14(15)5-4-13-9-20-22(11-13)7-6-18/h8-12H,3,6-7H2,1-2H3,(H,19,21)
InChIKeyXECJQJFGOZVDAR-UHFFFAOYSA-N
XLogP3.51
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine?
The IUPAC name of N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine (CID 167426571) is N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine.
What is the SMILES notation for N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine?
The canonical SMILES for N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine is CCC(C)Nc1cc(Cl)ncc1C#Cc1cnn(CCF)c1.
What is the InChIKey of N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine?
The InChIKey is XECJQJFGOZVDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4/c1-3-12(2)21-15-8-16(17)19-10-14(15)5-4-13-9-20-22(11-13)7-6-18/h8-12H,3,6-7H2,1-2H3,(H,19,21).
What are the key properties of N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine?
N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine has a molecular weight of 320.80 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-chloro-5-[2-[1-(2-fluoroethyl)pyrazol-4-yl]ethynyl]pyridin-4-amine is sourced from PubChem (CID 167426571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).