3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C22H16ClF4N5O2S — CID 19517532

About 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19517532) has the molecular formula C22H16ClF4N5O2S and a molecular weight of 525.92 g/mol. Its IUPAC name is 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19517532
• Molecular Formula: C22H16ClF4N5O2S
• Molecular Weight: 525.92 g/mol
• Exact Mass: 525.06
• IUPAC Name: 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1c(Cl)c(C(F)F)nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12
• InChI: InChI=1S/C22H16ClF4N5O2S/c1-9-15(23)17(20(26)27)31-32(9)8-13(33)30-16-14-11(10-5-3-2-4-6-10)7-12(19(24)25)29-22(14)35-18(16)21(28)34/h2-7,19-20H,8H2,1H3,(H2,28,34)(H,30,33)
• InChIKey: MDGBTDRASCFQIB-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 102.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.92
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19517532) is 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is Cc1c(Cl)c(C(F)F)nn1CC(=O)Nc1c(C(N)=O)sc2nc(C(F)F)cc(-c3ccccc3)c12.

What is the InChIKey of 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is MDGBTDRASCFQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF4N5O2S/c1-9-15(23)17(20(26)27)31-32(9)8-13(33)30-16-14-11(10-5-3-2-4-6-10)7-12(19(24)25)29-22(14)35-18(16)21(28)34/h2-7,19-20H,8H2,1H3,(H2,28,34)(H,30,33).

What are the key properties of 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 525.92 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19517532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).