N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide

C23H17F3N6O2S — CID 145209092

IUPACN-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(-c4nccs4)nc4ccccc34)c2C)no1
InChIInChI=1S/C23H17F3N6O2S/c1-12-9-14(31-34-12)11-32-13(2)19(20(30-32)23(24,25)26)29-21(33)16-10-18(22-27-7-8-35-22)28-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3,(H,29,33)
InChIKeyRXSHCAHXUDHPJK-UHFFFAOYSA-N
MW498.49 g/mol
LogP5.48
Rot. Bonds5

About N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide

N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide (PubChem CID 145209092) has the molecular formula C23H17F3N6O2S and a molecular weight of 498.49 g/mol. Its IUPAC name is N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide
PubChem CID145209092
Molecular FormulaC23H17F3N6O2S
Molecular Weight498.49 g/mol
Exact Mass498.11
IUPAC NameN-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(-c4nccs4)nc4ccccc34)c2C)no1
InChIInChI=1S/C23H17F3N6O2S/c1-12-9-14(31-34-12)11-32-13(2)19(20(30-32)23(24,25)26)29-21(33)16-10-18(22-27-7-8-35-22)28-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3,(H,29,33)
InChIKeyRXSHCAHXUDHPJK-UHFFFAOYSA-N
XLogP5.48
TPSA98.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide (CID 145209092) is N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide is Cc1cc(Cn2nc(C(F)(F)F)c(NC(=O)c3cc(-c4nccs4)nc4ccccc34)c2C)no1.
What is the InChIKey of N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is RXSHCAHXUDHPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O2S/c1-12-9-14(31-34-12)11-32-13(2)19(20(30-32)23(24,25)26)29-21(33)16-10-18(22-27-7-8-35-22)28-17-6-4-3-5-15(16)17/h3-10H,11H2,1-2H3,(H,29,33).
What are the key properties of N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide?
N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 498.49 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]-3-(trifluoromethyl)pyrazol-4-yl]-2-(1,3-thiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 145209092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).