3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

C26H17F4N5O3S — CID 19514263

About 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide

3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19514263) has the molecular formula C26H17F4N5O3S and a molecular weight of 555.51 g/mol. Its IUPAC name is 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19514263
• Molecular Formula: C26H17F4N5O3S
• Molecular Weight: 555.51 g/mol
• Exact Mass: 555.10
• IUPAC Name: 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1
• InChI: InChI=1S/C26H17F4N5O3S/c27-22(28)17-10-15(12-4-2-1-3-5-12)19-20(21(23(31)36)39-25(19)32-17)33-24(37)18-11-16(34-35-18)13-6-8-14(9-7-13)38-26(29)30/h1-11,22,26H,(H2,31,36)(H,33,37)(H,34,35)
• InChIKey: JPQGBKAZPVFKJQ-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.51
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide (CID 19514263) is 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is NC(=O)c1sc2nc(C(F)F)cc(-c3ccccc3)c2c1NC(=O)c1cc(-c2ccc(OC(F)F)cc2)n[nH]1.

What is the InChIKey of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is JPQGBKAZPVFKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N5O3S/c27-22(28)17-10-15(12-4-2-1-3-5-12)19-20(21(23(31)36)39-25(19)32-17)33-24(37)18-11-16(34-35-18)13-6-8-14(9-7-13)38-26(29)30/h1-11,22,26H,(H2,31,36)(H,33,37)(H,34,35).

What are the key properties of 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide?

3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 555.51 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-6-(difluoromethyl)-4-phenylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19514263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).