N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide

C30H31F4N7O2 — CID 72705318

About N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide

N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide (PubChem CID 72705318) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide
• PubChem CID: 72705318
• Molecular Formula: C30H31F4N7O2
• Molecular Weight: 597.62 g/mol
• Exact Mass: 597.25
• IUPAC Name: N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide
• SMILES: Cc1cc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3F)o2)n1
• InChI: InChI=1S/C30H31F4N7O2/c1-18-5-4-6-24(31)27(18)39-28(42)25-16-35-29(43-25)38-26-15-22(13-19(2)36-26)37-21-8-7-20(23(14-21)30(32,33)34)17-41-11-9-40(3)10-12-41/h4-8,13-16H,9-12,17H2,1-3H3,(H,39,42)(H2,35,36,37,38)
• InChIKey: QZQBGAGNPJXEBO-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 98.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide (CID 72705318) is N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide is Cc1cc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc(Nc2ncc(C(=O)Nc3c(C)cccc3F)o2)n1.

What is the InChIKey of N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

The InChIKey is QZQBGAGNPJXEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-18-5-4-6-24(31)27(18)39-28(42)25-16-35-29(43-25)38-26-15-22(13-19(2)36-26)37-21-8-7-20(23(14-21)30(32,33)34)17-41-11-9-40(3)10-12-41/h4-8,13-16H,9-12,17H2,1-3H3,(H,39,42)(H2,35,36,37,38).

What are the key properties of N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide?

N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide has a molecular weight of 597.62 g/mol, XLogP of 6.33, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluoro-6-methylphenyl)-2-[[6-methyl-4-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-2-pyridinyl]amino]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 72705318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).