3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

C34H33F2N7O2S — CID 19473872

About 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19473872) has the molecular formula C34H33F2N7O2S and a molecular weight of 641.75 g/mol. Its IUPAC name is 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19473872
• Molecular Formula: C34H33F2N7O2S
• Molecular Weight: 641.75 g/mol
• Exact Mass: 641.24
• IUPAC Name: 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cn(-c5ccccc5)nc4C45CC6CC(CC(C6)C4)C5)c23)cnn1C
• InChI: InChI=1S/C34H33F2N7O2S/c1-17-23(15-38-42(17)2)22-11-25(30(35)36)39-33-26(22)27(28(46-33)31(37)44)40-32(45)24-16-43(21-6-4-3-5-7-21)41-29(24)34-12-18-8-19(13-34)10-20(9-18)14-34/h3-7,11,15-16,18-20,30H,8-10,12-14H2,1-2H3,(H2,37,44)(H,40,45)
• InChIKey: SHUAZSMYRXXXIJ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.75
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19473872) is 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1c(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4cn(-c5ccccc5)nc4C45CC6CC(CC(C6)C4)C5)c23)cnn1C.

What is the InChIKey of 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is SHUAZSMYRXXXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N7O2S/c1-17-23(15-38-42(17)2)22-11-25(30(35)36)39-33-26(22)27(28(46-33)31(37)44)40-32(45)24-16-43(21-6-4-3-5-7-21)41-29(24)34-12-18-8-19(13-34)10-20(9-18)14-34/h3-7,11,15-16,18-20,30H,8-10,12-14H2,1-2H3,(H2,37,44)(H,40,45).

What are the key properties of 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 641.75 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(1-adamantyl)-1-phenylpyrazole-4-carbonyl]amino]-6-(difluoromethyl)-4-(1,5-dimethylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19473872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).