3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C22H15BrF5N5O3S — CID 19519904

About 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19519904) has the molecular formula C22H15BrF5N5O3S and a molecular weight of 604.36 g/mol. Its IUPAC name is 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19519904
• Molecular Formula: C22H15BrF5N5O3S
• Molecular Weight: 604.36 g/mol
• Exact Mass: 603.00
• IUPAC Name: 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
• InChI: InChI=1S/C22H15BrF5N5O3S/c23-14-16(8-3-4-8)33(32-18(14)22(26,27)28)7-12(34)31-15-13-9(11-2-1-5-36-11)6-10(19(24)25)30-21(13)37-17(15)20(29)35/h1-2,5-6,8,19H,3-4,7H2,(H2,29,35)(H,31,34)
• InChIKey: ZSQMCEWTICITLC-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.36
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19519904) is 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccco3)c2c1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.

What is the InChIKey of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ZSQMCEWTICITLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF5N5O3S/c23-14-16(8-3-4-8)33(32-18(14)22(26,27)28)7-12(34)31-15-13-9(11-2-1-5-36-11)6-10(19(24)25)30-21(13)37-17(15)20(29)35/h1-2,5-6,8,19H,3-4,7H2,(H2,29,35)(H,31,34).

What are the key properties of 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 604.36 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19519904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).