N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide

C21H20F2N4O4 — CID 24890810

IUPACN-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
SMILESC[C@@H](N)COc1ccc(NC(=O)c2cccc3c2OC(F)(F)O3)cc1-c1ccnn1C
InChIInChI=1S/C21H20F2N4O4/c1-12(24)11-29-17-7-6-13(10-15(17)16-8-9-25-27(16)2)26-20(28)14-4-3-5-18-19(14)31-21(22,23)30-18/h3-10,12H,11,24H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyKYFOFOZLOKJMBK-GFCCVEGCSA-N
MW430.41 g/mol
LogP3.39
Rot. Bonds6

About N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide

N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide (PubChem CID 24890810) has the molecular formula C21H20F2N4O4 and a molecular weight of 430.41 g/mol. Its IUPAC name is N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
PubChem CID24890810
Molecular FormulaC21H20F2N4O4
Molecular Weight430.41 g/mol
Exact Mass430.15
IUPAC NameN-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide
SMILESC[C@@H](N)COc1ccc(NC(=O)c2cccc3c2OC(F)(F)O3)cc1-c1ccnn1C
InChIInChI=1S/C21H20F2N4O4/c1-12(24)11-29-17-7-6-13(10-15(17)16-8-9-25-27(16)2)26-20(28)14-4-3-5-18-19(14)31-21(22,23)30-18/h3-10,12H,11,24H2,1-2H3,(H,26,28)/t12-/m1/s1
InChIKeyKYFOFOZLOKJMBK-GFCCVEGCSA-N
XLogP3.39
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
The IUPAC name of N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide (CID 24890810) is N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide is C[C@@H](N)COc1ccc(NC(=O)c2cccc3c2OC(F)(F)O3)cc1-c1ccnn1C.
What is the InChIKey of N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
The InChIKey is KYFOFOZLOKJMBK-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H20F2N4O4/c1-12(24)11-29-17-7-6-13(10-15(17)16-8-9-25-27(16)2)26-20(28)14-4-3-5-18-19(14)31-21(22,23)30-18/h3-10,12H,11,24H2,1-2H3,(H,26,28)/t12-/m1/s1.
What are the key properties of N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide?
N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide has a molecular weight of 430.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-aminopropoxy]-3-(2-methylpyrazol-3-yl)phenyl]-2,2-difluoro-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 24890810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).