3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C22H18BrF2N5O2S — CID 19551383

About 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19551383) has the molecular formula C22H18BrF2N5O2S and a molecular weight of 534.39 g/mol. Its IUPAC name is 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19551383
• Molecular Formula: C22H18BrF2N5O2S
• Molecular Weight: 534.39 g/mol
• Exact Mass: 533.03
• IUPAC Name: 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCC(C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12)n1cc(Br)cn1
• InChI: InChI=1S/C22H18BrF2N5O2S/c1-2-15(30-10-12(23)9-27-30)21(32)29-17-16-13(11-6-4-3-5-7-11)8-14(19(24)25)28-22(16)33-18(17)20(26)31/h3-10,15,19H,2H2,1H3,(H2,26,31)(H,29,32)
• InChIKey: WMPJZBPDBBFKKT-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19551383) is 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is CCC(C(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12)n1cc(Br)cn1.

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

The InChIKey is WMPJZBPDBBFKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2N5O2S/c1-2-15(30-10-12(23)9-27-30)21(32)29-17-16-13(11-6-4-3-5-7-11)8-14(19(24)25)28-22(16)33-18(17)20(26)31/h3-10,15,19H,2H2,1H3,(H2,26,31)(H,29,32).

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

3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 534.39 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-bromopyrazol-1-yl)butanoylamino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19551383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).