2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide

C29H27F3N6OS — CID 171792068

About 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide

2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide (PubChem CID 171792068) has the molecular formula C29H27F3N6OS and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
• PubChem CID: 171792068
• Molecular Formula: C29H27F3N6OS
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.19
• IUPAC Name: 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide
• SMILES: Cc1cc(C(NCc2cscn2)C(F)(F)F)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12
• InChI: InChI=1S/C29H27F3N6OS/c1-17-10-19(27(29(30,31)32)33-13-21-15-40-16-34-21)8-9-22(17)28(39)36-18(2)24-11-26(20-12-35-38(3)14-20)37-25-7-5-4-6-23(24)25/h4-12,14-16,18,27,33H,13H2,1-3H3,(H,36,39)/t18-,27?/m1/s1
• InChIKey: CFMRXZXBSHMKJG-XZATXCMXSA-N
• XLogP: 6.28
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?

The IUPAC name of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide (CID 171792068) is 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide.

What is the SMILES notation for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?

The canonical SMILES for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide is Cc1cc(C(NCc2cscn2)C(F)(F)F)ccc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)nc2ccccc12.

What is the InChIKey of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?

The InChIKey is CFMRXZXBSHMKJG-XZATXCMXSA-N. The full InChI is InChI=1S/C29H27F3N6OS/c1-17-10-19(27(29(30,31)32)33-13-21-15-40-16-34-21)8-9-22(17)28(39)36-18(2)24-11-26(20-12-35-38(3)14-20)37-25-7-5-4-6-23(24)25/h4-12,14-16,18,27,33H,13H2,1-3H3,(H,36,39)/t18-,27?/m1/s1.

What are the key properties of 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide?

2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide has a molecular weight of 564.64 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[(1R)-1-[2-(1-methylpyrazol-4-yl)quinolin-4-yl]ethyl]-4-[2,2,2-trifluoro-1-(1,3-thiazol-4-ylmethylamino)ethyl]benzamide is sourced from PubChem (CID 171792068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).