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

C22H22F4N6O — CID 11662631

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C22H22F4N6O/c1-14-12-19(30-29-14)28-18-7-2-4-15(27-18)13-31-8-10-32(11-9-31)21(33)16-5-3-6-17(20(16)23)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,28,29,30)
InChIKeyPKGCZADNMLNLKI-UHFFFAOYSA-N
MW462.45 g/mol
LogP3.97
Rot. Bonds5

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

[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 11662631) has the molecular formula C22H22F4N6O and a molecular weight of 462.45 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID11662631
Molecular FormulaC22H22F4N6O
Molecular Weight462.45 g/mol
Exact Mass462.18
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)n2)n[nH]1
InChIInChI=1S/C22H22F4N6O/c1-14-12-19(30-29-14)28-18-7-2-4-15(27-18)13-31-8-10-32(11-9-31)21(33)16-5-3-6-17(20(16)23)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,28,29,30)
InChIKeyPKGCZADNMLNLKI-UHFFFAOYSA-N
XLogP3.97
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 53.97
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-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone (CID 11662631) is [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is Cc1cc(Nc2cccc(CN3CCN(C(=O)c4cccc(C(F)(F)F)c4F)CC3)n2)n[nH]1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is PKGCZADNMLNLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N6O/c1-14-12-19(30-29-14)28-18-7-2-4-15(27-18)13-31-8-10-32(11-9-31)21(33)16-5-3-6-17(20(16)23)22(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,28,29,30).
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-[4-[[6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 462.45 g/mol, XLogP of 3.97, 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-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11662631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).