3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C23H15BrF2N6O5S2 — CID 19465326

About 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19465326) has the molecular formula C23H15BrF2N6O5S2 and a molecular weight of 637.44 g/mol. Its IUPAC name is 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19465326
• Molecular Formula: C23H15BrF2N6O5S2
• Molecular Weight: 637.44 g/mol
• Exact Mass: 635.97
• IUPAC Name: 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(Cn5cc(Br)c([N+](=O)[O-])n5)o4)c23)s1
• InChI: InChI=1S/C23H15BrF2N6O5S2/c1-9-2-5-15(38-9)11-6-13(19(25)26)28-23-16(11)17(18(39-23)20(27)33)29-22(34)14-4-3-10(37-14)7-31-8-12(24)21(30-31)32(35)36/h2-6,8,19H,7H2,1H3,(H2,27,33)(H,29,34)
• InChIKey: BOXLGBKWBCPBDM-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 159.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.44
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19465326) is 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccc(Cn5cc(Br)c([N+](=O)[O-])n5)o4)c23)s1.

What is the InChIKey of 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is BOXLGBKWBCPBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrF2N6O5S2/c1-9-2-5-15(38-9)11-6-13(19(25)26)28-23-16(11)17(18(39-23)20(27)33)29-22(34)14-4-3-10(37-14)7-31-8-12(24)21(30-31)32(35)36/h2-6,8,19H,7H2,1H3,(H2,27,33)(H,29,34).

What are the key properties of 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide?

3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 637.44 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-bromo-3-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19465326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).