[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

C20H27F4N5O — CID 130313213

IUPAC[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESNc1ccc(F)c(CN(CCN2CCCCCC2)C(O)c2cc(C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C20H27F4N5O/c21-16-6-5-15(25)11-14(16)13-29(10-9-28-7-3-1-2-4-8-28)19(30)17-12-18(27-26-17)20(22,23)24/h5-6,11-12,19,30H,1-4,7-10,13,25H2,(H,26,27)
InChIKeyFNXXSVVFEQUGIB-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.52
Rot. Bonds7

About [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol

[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (PubChem CID 130313213) has the molecular formula C20H27F4N5O and a molecular weight of 429.46 g/mol. Its IUPAC name is [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
PubChem CID130313213
Molecular FormulaC20H27F4N5O
Molecular Weight429.46 g/mol
Exact Mass429.22
IUPAC Name[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
SMILESNc1ccc(F)c(CN(CCN2CCCCCC2)C(O)c2cc(C(F)(F)F)n[nH]2)c1
InChIInChI=1S/C20H27F4N5O/c21-16-6-5-15(25)11-14(16)13-29(10-9-28-7-3-1-2-4-8-28)19(30)17-12-18(27-26-17)20(22,23)24/h5-6,11-12,19,30H,1-4,7-10,13,25H2,(H,26,27)
InChIKeyFNXXSVVFEQUGIB-UHFFFAOYSA-N
XLogP3.52
TPSA81.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The IUPAC name of [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol (CID 130313213) is [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol.
What is the SMILES notation for [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The canonical SMILES for [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is Nc1ccc(F)c(CN(CCN2CCCCCC2)C(O)c2cc(C(F)(F)F)n[nH]2)c1.
What is the InChIKey of [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
The InChIKey is FNXXSVVFEQUGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F4N5O/c21-16-6-5-15(25)11-14(16)13-29(10-9-28-7-3-1-2-4-8-28)19(30)17-12-18(27-26-17)20(22,23)24/h5-6,11-12,19,30H,1-4,7-10,13,25H2,(H,26,27).
What are the key properties of [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol?
[(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol has a molecular weight of 429.46 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-amino-2-fluorophenyl)methyl-[2-(azepan-1-yl)ethyl]amino]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol is sourced from PubChem (CID 130313213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).