5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C25H23F3N6O3 — CID 70329482

About 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 70329482) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 70329482
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
• SMILES: COc1ccc(-c2nc(C(=O)NCc3cccnc3NC3CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
• InChI: InChI=1S/C25H23F3N6O3/c1-36-17-8-6-16(15-7-9-19(25(26,27)28)33-20(15)17)24-34-21(18(11-29)37-24)23(35)31-12-13-3-2-10-30-22(13)32-14-4-5-14/h2-3,6-10,14H,4-5,11-12,29H2,1H3,(H,30,32)(H,31,35)
• InChIKey: LSTGCYGBWCZMQO-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 128.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 70329482) is 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NCc3cccnc3NC3CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.

What is the InChIKey of 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is LSTGCYGBWCZMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-36-17-8-6-16(15-7-9-19(25(26,27)28)33-20(15)17)24-34-21(18(11-29)37-24)23(35)31-12-13-3-2-10-30-22(13)32-14-4-5-14/h2-3,6-10,14H,4-5,11-12,29H2,1H3,(H,30,32)(H,31,35).

What are the key properties of 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?

5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 512.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(aminomethyl)-N-[[2-(cyclopropylamino)-3-pyridinyl]methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 70329482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).