[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

C25H24F3N7O4 — CID 16727125

IUPAC[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cc(C)[nH]n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H24F3N7O4/c1-13-11-16(33-32-13)23(36)34-7-9-35(10-8-34)24(37)21-18(12-29)39-22(31-21)15-3-5-17(38-2)20-14(15)4-6-19(30-20)25(26,27)28/h3-6,11H,7-10,12,29H2,1-2H3,(H,32,33)
InChIKeyKDJMRVWHETZTTP-UHFFFAOYSA-N
MW543.51 g/mol
LogP3.01
Rot. Bonds5

About [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone

[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (PubChem CID 16727125) has the molecular formula C25H24F3N7O4 and a molecular weight of 543.51 g/mol. Its IUPAC name is [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
PubChem CID16727125
Molecular FormulaC25H24F3N7O4
Molecular Weight543.51 g/mol
Exact Mass543.18
IUPAC Name[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cc(C)[nH]n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H24F3N7O4/c1-13-11-16(33-32-13)23(36)34-7-9-35(10-8-34)24(37)21-18(12-29)39-22(31-21)15-3-5-17(38-2)20-14(15)4-6-19(30-20)25(26,27)28/h3-6,11H,7-10,12,29H2,1-2H3,(H,32,33)
InChIKeyKDJMRVWHETZTTP-UHFFFAOYSA-N
XLogP3.01
TPSA143.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The IUPAC name of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone (CID 16727125) is [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone.
What is the SMILES notation for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The canonical SMILES for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)c4cc(C)[nH]n4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
The InChIKey is KDJMRVWHETZTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O4/c1-13-11-16(33-32-13)23(36)34-7-9-35(10-8-34)24(37)21-18(12-29)39-22(31-21)15-3-5-17(38-2)20-14(15)4-6-19(30-20)25(26,27)28/h3-6,11H,7-10,12,29H2,1-2H3,(H,32,33).
What are the key properties of [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone?
[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone has a molecular weight of 543.51 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone is sourced from PubChem (CID 16727125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).