N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C25H22F2N6O4S — CID 19491585

About N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 19491585) has the molecular formula C25H22F2N6O4S and a molecular weight of 540.55 g/mol. Its IUPAC name is N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• PubChem CID: 19491585
• Molecular Formula: C25H22F2N6O4S
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.14
• IUPAC Name: N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• SMILES: COc1ccc(C2=NOC(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5cn(C)nc5C)c34)C2)cc1
• InChI: InChI=1S/C25H22F2N6O4S/c1-11-15(10-33(2)31-11)14-8-17(22(26)27)29-25-19(14)20(21(38-25)23(28)34)30-24(35)18-9-16(32-37-18)12-4-6-13(36-3)7-5-12/h4-8,10,18,22H,9H2,1-3H3,(H2,28,34)(H,30,35)
• InChIKey: ZQGCEUSTLYNFKM-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 133.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 19491585) is N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is COc1ccc(C2=NOC(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5cn(C)nc5C)c34)C2)cc1.

What is the InChIKey of N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

The InChIKey is ZQGCEUSTLYNFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O4S/c1-11-15(10-33(2)31-11)14-8-17(22(26)27)29-25-19(14)20(21(38-25)23(28)34)30-24(35)18-9-16(32-37-18)12-4-6-13(36-3)7-5-12/h4-8,10,18,22H,9H2,1-3H3,(H2,28,34)(H,30,35).

What are the key properties of N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?

N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 540.55 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-carbamoyl-6-(difluoromethyl)-4-(1,3-dimethylpyrazol-4-yl)thieno[2,3-b]pyridin-3-yl]-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 19491585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).