4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole

C17H13ClFN3 — CID 66598037

IUPAC4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole
SMILESFCc1cccc(C#CCCn2cc3c(Cl)cccc3n2)n1
InChIInChI=1S/C17H13ClFN3/c18-16-8-4-9-17-15(16)12-22(21-17)10-2-1-5-13-6-3-7-14(11-19)20-13/h3-4,6-9,12H,2,10-11H2
InChIKeyTVUUICHKDNRZGY-UHFFFAOYSA-N
MW313.76 g/mol
LogP4.00
Rot. Bonds3

About 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole

4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole (PubChem CID 66598037) has the molecular formula C17H13ClFN3 and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole.

Molecular Properties

Compound Name4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole
PubChem CID66598037
Molecular FormulaC17H13ClFN3
Molecular Weight313.76 g/mol
Exact Mass313.08
IUPAC Name4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole
SMILESFCc1cccc(C#CCCn2cc3c(Cl)cccc3n2)n1
InChIInChI=1S/C17H13ClFN3/c18-16-8-4-9-17-15(16)12-22(21-17)10-2-1-5-13-6-3-7-14(11-19)20-13/h3-4,6-9,12H,2,10-11H2
InChIKeyTVUUICHKDNRZGY-UHFFFAOYSA-N
XLogP4.00
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole?
The IUPAC name of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole (CID 66598037) is 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole.
What is the SMILES notation for 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole?
The canonical SMILES for 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole is FCc1cccc(C#CCCn2cc3c(Cl)cccc3n2)n1.
What is the InChIKey of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole?
The InChIKey is TVUUICHKDNRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3/c18-16-8-4-9-17-15(16)12-22(21-17)10-2-1-5-13-6-3-7-14(11-19)20-13/h3-4,6-9,12H,2,10-11H2.
What are the key properties of 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole?
4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole has a molecular weight of 313.76 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-[6-(fluoromethyl)-2-pyridinyl]but-3-ynyl]indazole is sourced from PubChem (CID 66598037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).