3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide

C25H25F2N5O3S — CID 19273779

About 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19273779) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19273779
• Molecular Formula: C25H25F2N5O3S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)c12
• InChI: InChI=1S/C25H25F2N5O3S/c1-13-11-17(21(26)27)29-24-18(13)19(20(36-24)22(28)33)30-23(34)16-9-10-32(31-16)12-35-15-7-5-14(6-8-15)25(2,3)4/h5-11,21H,12H2,1-4H3,(H2,28,33)(H,30,34)
• InChIKey: YQLXOHLGFQNFKT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide (CID 19273779) is 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C(F)F)nc2sc(C(N)=O)c(NC(=O)c3ccn(COc4ccc(C(C)(C)C)cc4)n3)c12.

What is the InChIKey of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is YQLXOHLGFQNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-13-11-17(21(26)27)29-24-18(13)19(20(36-24)22(28)33)30-23(34)16-9-10-32(31-16)12-35-15-7-5-14(6-8-15)25(2,3)4/h5-11,21H,12H2,1-4H3,(H2,28,33)(H,30,34).

What are the key properties of 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide?

3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 5.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(4-tert-butylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19273779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).