3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C30H25F4N5O3S — CID 19273867

About 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19273867) has the molecular formula C30H25F4N5O3S and a molecular weight of 611.62 g/mol. Its IUPAC name is 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19273867
• Molecular Formula: C30H25F4N5O3S
• Molecular Weight: 611.62 g/mol
• Exact Mass: 611.16
• IUPAC Name: 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)cc1
• InChI: InChI=1S/C30H25F4N5O3S/c1-29(2,3)17-6-10-19(11-7-17)42-15-39-13-12-21(38-39)27(41)37-24-23-20(16-4-8-18(31)9-5-16)14-22(30(32,33)34)36-28(23)43-25(24)26(35)40/h4-14H,15H2,1-3H3,(H2,35,40)(H,37,41)
• InChIKey: FTQMKDAIKOBAIH-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19273867) is 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CC(C)(C)c1ccc(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)(F)F)cc(-c5ccc(F)cc5)c34)n2)cc1.

What is the InChIKey of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is FTQMKDAIKOBAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O3S/c1-29(2,3)17-6-10-19(11-7-17)42-15-39-13-12-21(38-39)27(41)37-24-23-20(16-4-8-18(31)9-5-16)14-22(30(32,33)34)36-28(23)43-25(24)26(35)40/h4-14H,15H2,1-3H3,(H2,35,40)(H,37,41).

What are the key properties of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 611.62 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-4-(4-fluorophenyl)-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19273867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).