(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone

C22H19F2N5O — CID 118959784

IUPAC(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C22H19F2N5O/c1-28-11-17(10-25-28)15-4-2-14(3-5-15)8-20-18-9-16(6-7-19(18)26-27-20)21(30)29-12-22(23,24)13-29/h2-7,9-11H,8,12-13H2,1H3,(H,26,27)
InChIKeyAPIRNJQTJSYXTA-UHFFFAOYSA-N
MW407.42 g/mol
LogP3.65
Rot. Bonds4

About (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone

(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone (PubChem CID 118959784) has the molecular formula C22H19F2N5O and a molecular weight of 407.42 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
PubChem CID118959784
Molecular FormulaC22H19F2N5O
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone
SMILESCn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1
InChIInChI=1S/C22H19F2N5O/c1-28-11-17(10-25-28)15-4-2-14(3-5-15)8-20-18-9-16(6-7-19(18)26-27-20)21(30)29-12-22(23,24)13-29/h2-7,9-11H,8,12-13H2,1H3,(H,26,27)
InChIKeyAPIRNJQTJSYXTA-UHFFFAOYSA-N
XLogP3.65
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone (CID 118959784) is (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone is Cn1cc(-c2ccc(Cc3[nH]nc4ccc(C(=O)N5CC(F)(F)C5)cc34)cc2)cn1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
The InChIKey is APIRNJQTJSYXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O/c1-28-11-17(10-25-28)15-4-2-14(3-5-15)8-20-18-9-16(6-7-19(18)26-27-20)21(30)29-12-22(23,24)13-29/h2-7,9-11H,8,12-13H2,1H3,(H,26,27).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone?
(3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone has a molecular weight of 407.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]methanone is sourced from PubChem (CID 118959784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).