3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C23H16BrF2N7O2S — CID 19271790

About 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19271790) has the molecular formula C23H16BrF2N7O2S and a molecular weight of 572.40 g/mol. Its IUPAC name is 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19271790
• Molecular Formula: C23H16BrF2N7O2S
• Molecular Weight: 572.40 g/mol
• Exact Mass: 571.02
• IUPAC Name: 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccn(Cn2cc(Br)cn2)n1
• InChI: InChI=1S/C23H16BrF2N7O2S/c24-13-9-28-33(10-13)11-32-7-6-15(31-32)22(35)30-18-17-14(12-4-2-1-3-5-12)8-16(20(25)26)29-23(17)36-19(18)21(27)34/h1-10,20H,11H2,(H2,27,34)(H,30,35)
• InChIKey: OQBNBDVYBRHWSL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 120.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.40
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19271790) is 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1ccn(Cn2cc(Br)cn2)n1.

What is the InChIKey of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is OQBNBDVYBRHWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF2N7O2S/c24-13-9-28-33(10-13)11-32-7-6-15(31-32)22(35)30-18-17-14(12-4-2-1-3-5-12)8-16(20(25)26)29-23(17)36-19(18)21(27)34/h1-10,20H,11H2,(H2,27,34)(H,30,35).

What are the key properties of 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 572.40 g/mol, XLogP of 4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-bromopyrazol-1-yl)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19271790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).