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

C19H14BrF2N5O3S — CID 19517359

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

3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19517359) has the molecular formula C19H14BrF2N5O3S and a molecular weight of 510.32 g/mol. Its IUPAC name is 3-[[2-(4-bromo-3-methylpyrazol-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-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19517359
• Molecular Formula: C19H14BrF2N5O3S
• Molecular Weight: 510.32 g/mol
• Exact Mass: 509.00
• IUPAC Name: 3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(CC(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4ccco4)c23)cc1Br
• InChI: InChI=1S/C19H14BrF2N5O3S/c1-8-10(20)6-27(26-8)7-13(28)25-15-14-9(12-3-2-4-30-12)5-11(17(21)22)24-19(14)31-16(15)18(23)29/h2-6,17H,7H2,1H3,(H2,23,29)(H,25,28)
• InChIKey: DTHMIDMMZJLMCY-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.32
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-3-methylpyrazol-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-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19517359) is 3-[[2-(4-bromo-3-methylpyrazol-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-3-methylpyrazol-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-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1nn(CC(=O)Nc2c(C(N)=O)sc3nc(C(F)F)cc(-c4ccco4)c23)cc1Br.

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

The InChIKey is DTHMIDMMZJLMCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF2N5O3S/c1-8-10(20)6-27(26-8)7-13(28)25-15-14-9(12-3-2-4-30-12)5-11(17(21)22)24-19(14)31-16(15)18(23)29/h2-6,17H,7H2,1H3,(H2,23,29)(H,25,28).

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

3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 510.32 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(4-bromo-3-methylpyrazol-1-yl)acetyl]amino]-6-(difluoromethyl)-4-(furan-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19517359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).