4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide

C20H19F2N5O3 — CID 46233809

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc2cn[nH]c12)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H19F2N5O3/c21-20(22)29-16-5-4-13(10-17(16)30-20)12-26-6-8-27(9-7-26)19(28)24-15-3-1-2-14-11-23-25-18(14)15/h1-5,10-11H,6-9,12H2,(H,23,25)(H,24,28)
InChIKeyZQRFENZKJIWXFF-UHFFFAOYSA-N
MW415.40 g/mol
LogP3.23
Rot. Bonds3

About 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide

4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide (PubChem CID 46233809) has the molecular formula C20H19F2N5O3 and a molecular weight of 415.40 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide
PubChem CID46233809
Molecular FormulaC20H19F2N5O3
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide
SMILESO=C(Nc1cccc2cn[nH]c12)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C20H19F2N5O3/c21-20(22)29-16-5-4-13(10-17(16)30-20)12-26-6-8-27(9-7-26)19(28)24-15-3-1-2-14-11-23-25-18(14)15/h1-5,10-11H,6-9,12H2,(H,23,25)(H,24,28)
InChIKeyZQRFENZKJIWXFF-UHFFFAOYSA-N
XLogP3.23
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide (CID 46233809) is 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide is O=C(Nc1cccc2cn[nH]c12)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide?
The InChIKey is ZQRFENZKJIWXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O3/c21-20(22)29-16-5-4-13(10-17(16)30-20)12-26-6-8-27(9-7-26)19(28)24-15-3-1-2-14-11-23-25-18(14)15/h1-5,10-11H,6-9,12H2,(H,23,25)(H,24,28).
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide?
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide has a molecular weight of 415.40 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-(1H-indazol-7-yl)piperazine-1-carboxamide is sourced from PubChem (CID 46233809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).