2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile

C34H17Cl2F2IN8 — CID 158163331

IUPAC2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile
SMILESC#Cc1ccnc(Cl)c1.N#Cc1cc(F)cc(-n2ccc(C#Cc3ccnc(Cl)c3)n2)c1.N#Cc1cc(F)cc(-n2ccc(I)n2)c1
InChIInChI=1S/C17H8ClFN4.C10H5FIN3.C7H4ClN/c18-17-9-12(3-5-21-17)1-2-15-4-6-23(22-15)16-8-13(11-20)7-14(19)10-16;11-8-3-7(6-13)4-9(5-8)15-2-1-10(12)14-15;1-2-6-3-4-9-7(8)5-6/h3-10H;1-5H;1,3-5H
InChIKeyFWNRMHJLAMRCCL-UHFFFAOYSA-N
MW773.37 g/mol
LogP7.54
Rot. Bonds2

About 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile

2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile (PubChem CID 158163331) has the molecular formula C34H17Cl2F2IN8 and a molecular weight of 773.37 g/mol. Its IUPAC name is 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile
PubChem CID158163331
Molecular FormulaC34H17Cl2F2IN8
Molecular Weight773.37 g/mol
Exact Mass772.00
IUPAC Name2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile
SMILESC#Cc1ccnc(Cl)c1.N#Cc1cc(F)cc(-n2ccc(C#Cc3ccnc(Cl)c3)n2)c1.N#Cc1cc(F)cc(-n2ccc(I)n2)c1
InChIInChI=1S/C17H8ClFN4.C10H5FIN3.C7H4ClN/c18-17-9-12(3-5-21-17)1-2-15-4-6-23(22-15)16-8-13(11-20)7-14(19)10-16;11-8-3-7(6-13)4-9(5-8)15-2-1-10(12)14-15;1-2-6-3-4-9-7(8)5-6/h3-10H;1-5H;1,3-5H
InChIKeyFWNRMHJLAMRCCL-UHFFFAOYSA-N
XLogP7.54
TPSA109.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.37
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile?
The IUPAC name of 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile (CID 158163331) is 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile is C#Cc1ccnc(Cl)c1.N#Cc1cc(F)cc(-n2ccc(C#Cc3ccnc(Cl)c3)n2)c1.N#Cc1cc(F)cc(-n2ccc(I)n2)c1.
What is the InChIKey of 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile?
The InChIKey is FWNRMHJLAMRCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClFN4.C10H5FIN3.C7H4ClN/c18-17-9-12(3-5-21-17)1-2-15-4-6-23(22-15)16-8-13(11-20)7-14(19)10-16;11-8-3-7(6-13)4-9(5-8)15-2-1-10(12)14-15;1-2-6-3-4-9-7(8)5-6/h3-10H;1-5H;1,3-5H.
What are the key properties of 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile?
2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile has a molecular weight of 773.37 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-ethynylpyridine;3-[3-[2-(2-chloro-4-pyridinyl)ethynyl]pyrazol-1-yl]-5-fluorobenzonitrile;3-fluoro-5-(3-iodopyrazol-1-yl)benzonitrile is sourced from PubChem (CID 158163331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).