[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid

C16H18F2N4O4 — CID 69489401

IUPAC[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2cc(OC(F)F)ccc12.O=CO
InChIInChI=1S/C15H16F2N4O2.CH2O2/c1-20-6-9-4-8(20)7-21(9)14(22)13-11-3-2-10(23-15(16)17)5-12(11)18-19-13;2-1-3/h2-3,5,8-9,15H,4,6-7H2,1H3,(H,18,19);1H,(H,2,3)/t8-,9-;/m0./s1
InChIKeyJQGGJJGEPPAPKH-OZZZDHQUSA-N
MW368.34 g/mol
LogP1.39
Rot. Bonds3

About [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid

[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid (PubChem CID 69489401) has the molecular formula C16H18F2N4O4 and a molecular weight of 368.34 g/mol. Its IUPAC name is [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid.

Molecular Properties

Compound Name[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid
PubChem CID69489401
Molecular FormulaC16H18F2N4O4
Molecular Weight368.34 g/mol
Exact Mass368.13
IUPAC Name[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid
SMILESCN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2cc(OC(F)F)ccc12.O=CO
InChIInChI=1S/C15H16F2N4O2.CH2O2/c1-20-6-9-4-8(20)7-21(9)14(22)13-11-3-2-10(23-15(16)17)5-12(11)18-19-13;2-1-3/h2-3,5,8-9,15H,4,6-7H2,1H3,(H,18,19);1H,(H,2,3)/t8-,9-;/m0./s1
InChIKeyJQGGJJGEPPAPKH-OZZZDHQUSA-N
XLogP1.39
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 51.39
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

6-(difluoromethoxy)-N-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1H-indazole-3-carboxamide;formic acid
CID 158461276
formic acid;[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[6-(1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 69489387
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69289285
formic acid;[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(5-methyl-1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 69489262
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(difluoromethoxy)-1H-indazole-3-carboxamide
CID 11631406
1H-indazol-3-yl-(5-methyl-2,5-diazabicyclo[2.2.2]octan-2-yl)methanone
CID 59749066
[(4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[5-(1,3-thiazol-2-yl)-1H-indazol-3-yl]methanone
CID 154544825
1-[(4-fluorophenyl)methyl]-3-[3-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-1H-indazol-5-yl]urea
CID 59749039
6-methoxy-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-1H-indazole-3-carboxamide
CID 67273565
1,4-diazabicyclo[3.2.2]nonan-4-yl-[6-(trifluoromethoxy)-1H-indazol-3-yl]methanone
CID 11596464
formic acid;2-(2-methyl-2-azabicyclo[2.2.1]heptan-5-yl)-1-[5-(trifluoromethoxy)-1H-indazol-3-yl]ethanone
CID 157099026
(6-ethoxy-1,2-benzothiazol-3-yl)-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 69488890

Frequently Asked Questions

What is the IUPAC name of [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid?
The IUPAC name of [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid (CID 69489401) is [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid.
What is the SMILES notation for [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid?
The canonical SMILES for [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid is CN1C[C@@H]2C[C@H]1CN2C(=O)c1n[nH]c2cc(OC(F)F)ccc12.O=CO.
What is the InChIKey of [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid?
The InChIKey is JQGGJJGEPPAPKH-OZZZDHQUSA-N. The full InChI is InChI=1S/C15H16F2N4O2.CH2O2/c1-20-6-9-4-8(20)7-21(9)14(22)13-11-3-2-10(23-15(16)17)5-12(11)18-19-13;2-1-3/h2-3,5,8-9,15H,4,6-7H2,1H3,(H,18,19);1H,(H,2,3)/t8-,9-;/m0./s1.
What are the key properties of [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid?
[6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid has a molecular weight of 368.34 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(difluoromethoxy)-1H-indazol-3-yl]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone;formic acid is sourced from PubChem (CID 69489401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).