3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile

C18H18BF4N5 — CID 168965052

IUPAC3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile
SMILESCn1ccc(-c2cc(N3CC(F)(F)C(F)(F)C3)ncc2C2CCB(C#N)C2)n1
InChIInChI=1S/C18H18BF4N5/c1-27-5-3-15(26-27)13-6-16(28-9-17(20,21)18(22,23)10-28)25-8-14(13)12-2-4-19(7-12)11-24/h3,5-6,8,12H,2,4,7,9-10H2,1H3
InChIKeyRFSSPLBLDLTNOP-UHFFFAOYSA-N
MW391.18 g/mol
LogP3.62
Rot. Bonds3

About 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile

3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile (PubChem CID 168965052) has the molecular formula C18H18BF4N5 and a molecular weight of 391.18 g/mol. Its IUPAC name is 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile.

Molecular Properties

Compound Name3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile
PubChem CID168965052
Molecular FormulaC18H18BF4N5
Molecular Weight391.18 g/mol
Exact Mass391.16
IUPAC Name3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile
SMILESCn1ccc(-c2cc(N3CC(F)(F)C(F)(F)C3)ncc2C2CCB(C#N)C2)n1
InChIInChI=1S/C18H18BF4N5/c1-27-5-3-15(26-27)13-6-16(28-9-17(20,21)18(22,23)10-28)25-8-14(13)12-2-4-19(7-12)11-24/h3,5-6,8,12H,2,4,7,9-10H2,1H3
InChIKeyRFSSPLBLDLTNOP-UHFFFAOYSA-N
XLogP3.62
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.18
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile?
The IUPAC name of 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile (CID 168965052) is 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile.
What is the SMILES notation for 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile?
The canonical SMILES for 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile is Cn1ccc(-c2cc(N3CC(F)(F)C(F)(F)C3)ncc2C2CCB(C#N)C2)n1.
What is the InChIKey of 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile?
The InChIKey is RFSSPLBLDLTNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BF4N5/c1-27-5-3-15(26-27)13-6-16(28-9-17(20,21)18(22,23)10-28)25-8-14(13)12-2-4-19(7-12)11-24/h3,5-6,8,12H,2,4,7,9-10H2,1H3.
What are the key properties of 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile?
3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile has a molecular weight of 391.18 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpyrazol-3-yl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-3-pyridinyl]borolane-1-carbonitrile is sourced from PubChem (CID 168965052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).