formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone

C17H19F3N4O4 — CID 11654223

IUPACformic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone
SMILESCN1C2CCC1CN(C(=O)c1n[nH]c3ccc(OC(F)(F)F)cc13)C2.O=CO
InChIInChI=1S/C16H17F3N4O2.CH2O2/c1-22-9-2-3-10(22)8-23(7-9)15(24)14-12-6-11(25-16(17,18)19)4-5-13(12)20-21-14;2-1-3/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyJHLGEQYZCOKNDA-UHFFFAOYSA-N
MW400.36 g/mol
LogP2.08
Rot. Bonds2

About formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone

formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone (PubChem CID 11654223) has the molecular formula C17H19F3N4O4 and a molecular weight of 400.36 g/mol. Its IUPAC name is formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone.

Molecular Properties

Compound Nameformic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone
PubChem CID11654223
Molecular FormulaC17H19F3N4O4
Molecular Weight400.36 g/mol
Exact Mass400.14
IUPAC Nameformic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone
SMILESCN1C2CCC1CN(C(=O)c1n[nH]c3ccc(OC(F)(F)F)cc13)C2.O=CO
InChIInChI=1S/C16H17F3N4O2.CH2O2/c1-22-9-2-3-10(22)8-23(7-9)15(24)14-12-6-11(25-16(17,18)19)4-5-13(12)20-21-14;2-1-3/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21);1H,(H,2,3)
InChIKeyJHLGEQYZCOKNDA-UHFFFAOYSA-N
XLogP2.08
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-N-{[1-(2-methoxyethyl)-piperidin-4-yl]methyl}-1H-indazole-3-carboxamide
CID 71714627
4-[4-({[(5-methoxy-1H-indazol-3-yl)carbonyl]amino}methyl)piperidin-1-yl]butanoic acid
CID 71714654
5-methoxy-N-[(1-{3-[(phenylcarbonyl)amino]propyl}piperidin-4-yl)methyl]-1H-indazole-3-carboxamide
CID 71714698
N-({1-[3-(butanoylamino)propyl] piperidin-4-yl}methyl)-5-methoxy-1H-indazole-3-carboxamide
CID 71714699
N-[(1-{3-[(2E)-but-2-enoylamino]propyl}piperidin-4-yl)methyl]-5-methoxy-1H-indazole-3-carboxamide
CID 71714700
5-methoxy-N-({1-[3-(propanoylamino) propyl]piperidin-4-yl}methyl)-1H-indazole-3-carboxamide
CID 71714701
N-({1-[3-(but-2-ynoylamino)propyl]piperidin-4-yl}methyl)-5-methoxy-1H-indazole-3-carboxamide
CID 71714702
5-methoxy-N-[[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 71715678
[4-({[(5-methoxy-1H-indazol-3-yl)-carbonyl]amino}methyl)piperidin-1-yl]acetic acid
CID 89768926
N-[[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]methyl]-5-methoxy-1H-indazole-3-carboxamide
CID 89777800
5-methoxy-N-[[1-[2-(3-methylcyclohexyl)ethyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 89777804
5-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1H-indazole-3-carboxamide
CID 89777807

Frequently Asked Questions

What is the IUPAC name of formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The IUPAC name of formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone (CID 11654223) is formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone.
What is the SMILES notation for formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The canonical SMILES for formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone is CN1C2CCC1CN(C(=O)c1n[nH]c3ccc(OC(F)(F)F)cc13)C2.O=CO.
What is the InChIKey of formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
The InChIKey is JHLGEQYZCOKNDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2.CH2O2/c1-22-9-2-3-10(22)8-23(7-9)15(24)14-12-6-11(25-16(17,18)19)4-5-13(12)20-21-14;2-1-3/h4-6,9-10H,2-3,7-8H2,1H3,(H,20,21);1H,(H,2,3).
What are the key properties of formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone?
formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone has a molecular weight of 400.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-[5-(trifluoromethoxy)-1H-indazol-3-yl]methanone is sourced from PubChem (CID 11654223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).