2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile

C16H11ClFN5O — CID 171505548

IUPAC2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile
SMILESCOc1cn2ncc(-c3nc(Cl)c(C#N)cc3F)c2nc1C1CC1
InChIInChI=1S/C16H11ClFN5O/c1-24-12-7-23-16(22-13(12)8-2-3-8)10(6-20-23)14-11(18)4-9(5-19)15(17)21-14/h4,6-8H,2-3H2,1H3
InChIKeyRCRUKOHVUXBEBD-UHFFFAOYSA-N
MW343.75 g/mol
LogP3.34
Rot. Bonds3

About 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile

2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile (PubChem CID 171505548) has the molecular formula C16H11ClFN5O and a molecular weight of 343.75 g/mol. Its IUPAC name is 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile
PubChem CID171505548
Molecular FormulaC16H11ClFN5O
Molecular Weight343.75 g/mol
Exact Mass343.06
IUPAC Name2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile
SMILESCOc1cn2ncc(-c3nc(Cl)c(C#N)cc3F)c2nc1C1CC1
InChIInChI=1S/C16H11ClFN5O/c1-24-12-7-23-16(22-13(12)8-2-3-8)10(6-20-23)14-11(18)4-9(5-19)15(17)21-14/h4,6-8H,2-3H2,1H3
InChIKeyRCRUKOHVUXBEBD-UHFFFAOYSA-N
XLogP3.34
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.75
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile (CID 171505548) is 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile is COc1cn2ncc(-c3nc(Cl)c(C#N)cc3F)c2nc1C1CC1.
What is the InChIKey of 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile?
The InChIKey is RCRUKOHVUXBEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClFN5O/c1-24-12-7-23-16(22-13(12)8-2-3-8)10(6-20-23)14-11(18)4-9(5-19)15(17)21-14/h4,6-8H,2-3H2,1H3.
What are the key properties of 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile?
2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile has a molecular weight of 343.75 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(5-cyclopropyl-6-methoxypyrazolo[1,5-a]pyrimidin-3-yl)-5-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 171505548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).