[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

C21H20F4N6O — CID 11705035

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCN(Cc2cccc(Nc3ccn[nH]3)n2)CC1
InChIInChI=1S/C21H20F4N6O/c22-19-15(4-2-5-16(19)21(23,24)25)20(32)31-11-9-30(10-12-31)13-14-3-1-6-17(27-14)28-18-7-8-26-29-18/h1-8H,9-13H2,(H2,26,27,28,29)
InChIKeyKSDLDVWCPWGNDS-UHFFFAOYSA-N
MW448.42 g/mol
LogP3.66
Rot. Bonds5

About [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 11705035) has the molecular formula C21H20F4N6O and a molecular weight of 448.42 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID11705035
Molecular FormulaC21H20F4N6O
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1cccc(C(F)(F)F)c1F)N1CCN(Cc2cccc(Nc3ccn[nH]3)n2)CC1
InChIInChI=1S/C21H20F4N6O/c22-19-15(4-2-5-16(19)21(23,24)25)20(32)31-11-9-30(10-12-31)13-14-3-1-6-17(27-14)28-18-7-8-26-29-18/h1-8H,9-13H2,(H2,26,27,28,29)
InChIKeyKSDLDVWCPWGNDS-UHFFFAOYSA-N
XLogP3.66
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 11705035) is [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(c1cccc(C(F)(F)F)c1F)N1CCN(Cc2cccc(Nc3ccn[nH]3)n2)CC1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is KSDLDVWCPWGNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O/c22-19-15(4-2-5-16(19)21(23,24)25)20(32)31-11-9-30(10-12-31)13-14-3-1-6-17(27-14)28-18-7-8-26-29-18/h1-8H,9-13H2,(H2,26,27,28,29).
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 448.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-(1H-pyrazol-5-ylamino)-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11705035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).