(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone

C21H19F2N5O — CID 127031446

IUPAC(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
SMILESCn1ncc2cc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21
InChIInChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26)
InChIKeyLJDCQQGXLNPEAO-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.52
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone (PubChem CID 127031446) has the molecular formula C21H19F2N5O and a molecular weight of 395.41 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
PubChem CID127031446
Molecular FormulaC21H19F2N5O
Molecular Weight395.41 g/mol
Exact Mass395.16
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone
SMILESCn1ncc2cc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21
InChIInChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26)
InChIKeyLJDCQQGXLNPEAO-UHFFFAOYSA-N
XLogP3.52
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone (CID 127031446) is (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone is Cn1ncc2cc(Cc3[nH]nc4ccc(C(=O)N5CCC(F)(F)C5)cc34)ccc21.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
The InChIKey is LJDCQQGXLNPEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O/c1-27-19-5-2-13(8-15(19)11-24-27)9-18-16-10-14(3-4-17(16)25-26-18)20(29)28-7-6-21(22,23)12-28/h2-5,8,10-11H,6-7,9,12H2,1H3,(H,25,26).
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone has a molecular weight of 395.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[3-[(1-methylindazol-5-yl)methyl]-2H-indazol-5-yl]methanone is sourced from PubChem (CID 127031446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).