3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide

C21H18ClF2N5O3S — CID 19448456

About 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide

3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19448456) has the molecular formula C21H18ClF2N5O3S and a molecular weight of 493.92 g/mol. Its IUPAC name is 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19448456
• Molecular Formula: C21H18ClF2N5O3S
• Molecular Weight: 493.92 g/mol
• Exact Mass: 493.08
• IUPAC Name: 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(C)c34)o2)c(C)c1Cl
• InChI: InChI=1S/C21H18ClF2N5O3S/c1-8-6-12(18(23)24)26-21-14(8)16(17(33-21)19(25)30)27-20(31)13-5-4-11(32-13)7-29-10(3)15(22)9(2)28-29/h4-6,18H,7H2,1-3H3,(H2,25,30)(H,27,31)
• InChIKey: ODWYRPLOPGVOEV-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 116.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.92
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide (CID 19448456) is 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1nn(Cc2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(C)c34)o2)c(C)c1Cl.

What is the InChIKey of 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is ODWYRPLOPGVOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N5O3S/c1-8-6-12(18(23)24)26-21-14(8)16(17(33-21)19(25)30)27-20(31)13-5-4-11(32-13)7-29-10(3)15(22)9(2)28-29/h4-6,18H,7H2,1-3H3,(H2,25,30)(H,27,31).

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

3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 493.92 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]furan-2-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19448456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).