N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

C29H22F3N5O2S — CID 4979669

About N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 4979669) has the molecular formula C29H22F3N5O2S and a molecular weight of 561.59 g/mol. Its IUPAC name is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 4979669
• Molecular Formula: C29H22F3N5O2S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.14
• IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc2[nH]cc(CCNC(=O)c3csc(-n4nc(-c5ccc6ccccc6c5)cc4C(F)(F)F)n3)c2c1
• InChI: InChI=1S/C29H22F3N5O2S/c1-39-21-8-9-23-22(13-21)20(15-34-23)10-11-33-27(38)25-16-40-28(35-25)37-26(29(30,31)32)14-24(36-37)19-7-6-17-4-2-3-5-18(17)12-19/h2-9,12-16,34H,10-11H2,1H3,(H,33,38)
• InChIKey: RPEXSISFNNTKHF-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide (CID 4979669) is N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is COc1ccc2[nH]cc(CCNC(=O)c3csc(-n4nc(-c5ccc6ccccc6c5)cc4C(F)(F)F)n3)c2c1.

What is the InChIKey of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is RPEXSISFNNTKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O2S/c1-39-21-8-9-23-22(13-21)20(15-34-23)10-11-33-27(38)25-16-40-28(35-25)37-26(29(30,31)32)14-24(36-37)19-7-6-17-4-2-3-5-18(17)12-19/h2-9,12-16,34H,10-11H2,1H3,(H,33,38).

What are the key properties of N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide?

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 561.59 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[3-naphthalen-2-yl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4979669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).