[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid

C16H18F3N5O3 — CID 122637019

IUPAC[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid
SMILESO=C(O)Nc1ccc2nn(CC(=O)N3CCN(CC(F)(F)F)CC3)cc2c1
InChIInChI=1S/C16H18F3N5O3/c17-16(18,19)10-22-3-5-23(6-4-22)14(25)9-24-8-11-7-12(20-15(26)27)1-2-13(11)21-24/h1-2,7-8,20H,3-6,9-10H2,(H,26,27)
InChIKeyMPQTVGLNBHWXCE-UHFFFAOYSA-N
MW385.35 g/mol
LogP1.83
Rot. Bonds4

About [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid

[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid (PubChem CID 122637019) has the molecular formula C16H18F3N5O3 and a molecular weight of 385.35 g/mol. Its IUPAC name is [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid
PubChem CID122637019
Molecular FormulaC16H18F3N5O3
Molecular Weight385.35 g/mol
Exact Mass385.14
IUPAC Name[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid
SMILESO=C(O)Nc1ccc2nn(CC(=O)N3CCN(CC(F)(F)F)CC3)cc2c1
InChIInChI=1S/C16H18F3N5O3/c17-16(18,19)10-22-3-5-23(6-4-22)14(25)9-24-8-11-7-12(20-15(26)27)1-2-13(11)21-24/h1-2,7-8,20H,3-6,9-10H2,(H,26,27)
InChIKeyMPQTVGLNBHWXCE-UHFFFAOYSA-N
XLogP1.83
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118172961
N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118172980
N-[2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118182657
N-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 122637050
formic acid;N-[2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 159944234
2-(3-amino-1,2,4-triazol-1-yl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61112019
N-[2-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118173128
6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
CID 118182661
N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 144865193
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-6-(1H-pyrazol-4-yl)pyridine-2-carboxamide
CID 118182513
N-[2-[2-[4-(but-3-enylamino)piperidin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide;molecular hydrogen
CID 144865192
ethyl 2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]indazol-2-yl]acetate
CID 118182502

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid?
The IUPAC name of [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid (CID 122637019) is [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid.
What is the SMILES notation for [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid?
The canonical SMILES for [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid is O=C(O)Nc1ccc2nn(CC(=O)N3CCN(CC(F)(F)F)CC3)cc2c1.
What is the InChIKey of [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid?
The InChIKey is MPQTVGLNBHWXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O3/c17-16(18,19)10-22-3-5-23(6-4-22)14(25)9-24-8-11-7-12(20-15(26)27)1-2-13(11)21-24/h1-2,7-8,20H,3-6,9-10H2,(H,26,27).
What are the key properties of [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid?
[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid has a molecular weight of 385.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid is sourced from PubChem (CID 122637019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).