4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

C27H22F3N11O2S — CID 19269202

About 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19269202) has the molecular formula C27H22F3N11O2S and a molecular weight of 621.61 g/mol. Its IUPAC name is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19269202
• Molecular Formula: C27H22F3N11O2S
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.16
• IUPAC Name: 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(Cn5nnc(-c6ccccc6)n5)n4)c23)c1C
• InChI: InChI=1S/C27H22F3N11O2S/c1-3-40-14(2)17(12-32-40)16-11-19(27(28,29)30)33-26-20(16)21(22(44-26)23(31)42)34-25(43)18-9-10-39(36-18)13-41-37-24(35-38-41)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H2,31,42)(H,34,43)
• InChIKey: JAFXEPHIDJJWCK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 164.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide (CID 19269202) is 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(Cn5nnc(-c6ccccc6)n5)n4)c23)c1C.

What is the InChIKey of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is JAFXEPHIDJJWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N11O2S/c1-3-40-14(2)17(12-32-40)16-11-19(27(28,29)30)33-26-20(16)21(22(44-26)23(31)42)34-25(43)18-9-10-39(36-18)13-41-37-24(35-38-41)15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H2,31,42)(H,34,43).

What are the key properties of 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide?

4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 621.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-ethyl-5-methylpyrazol-4-yl)-3-[[1-[(5-phenyltetrazol-2-yl)methyl]pyrazole-3-carbonyl]amino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19269202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).