3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide

C22H15F3N6O — CID 118664502

IUPAC3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide
SMILESN#CCNC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C22H15F3N6O/c23-22(24,25)19-2-1-3-20(30-19)31-18-11-13(4-5-14(18)12-29-31)15-8-16(10-17(27)9-15)21(32)28-7-6-26/h1-5,8-12H,7,27H2,(H,28,32)
InChIKeyRXCFHWUSHQOYIN-UHFFFAOYSA-N
MW436.40 g/mol
LogP3.94
Rot. Bonds4

About 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide

3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide (PubChem CID 118664502) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide
PubChem CID118664502
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide
SMILESN#CCNC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1
InChIInChI=1S/C22H15F3N6O/c23-22(24,25)19-2-1-3-20(30-19)31-18-11-13(4-5-14(18)12-29-31)15-8-16(10-17(27)9-15)21(32)28-7-6-26/h1-5,8-12H,7,27H2,(H,28,32)
InChIKeyRXCFHWUSHQOYIN-UHFFFAOYSA-N
XLogP3.94
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide?
The IUPAC name of 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide (CID 118664502) is 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide.
What is the SMILES notation for 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide?
The canonical SMILES for 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide is N#CCNC(=O)c1cc(N)cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.
What is the InChIKey of 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide?
The InChIKey is RXCFHWUSHQOYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N6O/c23-22(24,25)19-2-1-3-20(30-19)31-18-11-13(4-5-14(18)12-29-31)15-8-16(10-17(27)9-15)21(32)28-7-6-26/h1-5,8-12H,7,27H2,(H,28,32).
What are the key properties of 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide?
3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide has a molecular weight of 436.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(cyanomethyl)-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzamide is sourced from PubChem (CID 118664502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).