3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide

C26H24F2N4O3 — CID 57432099

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C26H24F2N4O3/c1-16(31-25(34)26(2,27)28)23(17-7-4-3-5-8-17)35-21-11-12-22-19(14-21)15-30-32(22)20-10-6-9-18(13-20)24(29)33/h3-16,23H,1-2H3,(H2,29,33)(H,31,34)/t16-,23-/m0/s1
InChIKeyRLJOYBDOVUAGRH-HJPURHCSSA-N
MW478.50 g/mol
LogP4.40
Rot. Bonds8

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide (PubChem CID 57432099) has the molecular formula C26H24F2N4O3 and a molecular weight of 478.50 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
PubChem CID57432099
Molecular FormulaC26H24F2N4O3
Molecular Weight478.50 g/mol
Exact Mass478.18
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(N)=O)c2)c1)c1ccccc1
InChIInChI=1S/C26H24F2N4O3/c1-16(31-25(34)26(2,27)28)23(17-7-4-3-5-8-17)35-21-11-12-22-19(14-21)15-30-32(22)20-10-6-9-18(13-20)24(29)33/h3-16,23H,1-2H3,(H2,29,33)(H,31,34)/t16-,23-/m0/s1
InChIKeyRLJOYBDOVUAGRH-HJPURHCSSA-N
XLogP4.40
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide (CID 57432099) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(N)=O)c2)c1)c1ccccc1.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
The InChIKey is RLJOYBDOVUAGRH-HJPURHCSSA-N. The full InChI is InChI=1S/C26H24F2N4O3/c1-16(31-25(34)26(2,27)28)23(17-7-4-3-5-8-17)35-21-11-12-22-19(14-21)15-30-32(22)20-10-6-9-18(13-20)24(29)33/h3-16,23H,1-2H3,(H2,29,33)(H,31,34)/t16-,23-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide has a molecular weight of 478.50 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-phenylpropoxy]indazol-1-yl]benzamide is sourced from PubChem (CID 57432099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).