3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

C26H20ClF2N5O3S2 — CID 19275798

About 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide

3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19275798) has the molecular formula C26H20ClF2N5O3S2 and a molecular weight of 588.06 g/mol. Its IUPAC name is 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19275798
• Molecular Formula: C26H20ClF2N5O3S2
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.07
• IUPAC Name: 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccc(C)s5)c34)n2)c1
• InChI: InChI=1S/C26H20ClF2N5O3S2/c1-12-3-5-15(27)18(9-12)37-11-34-8-7-16(33-34)25(36)32-21-20-14(19-6-4-13(2)38-19)10-17(23(28)29)31-26(20)39-22(21)24(30)35/h3-10,23H,11H2,1-2H3,(H2,30,35)(H,32,36)
• InChIKey: FJYKFEYWKBYXBI-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 112.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19275798) is 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3c(C(N)=O)sc4nc(C(F)F)cc(-c5ccc(C)s5)c34)n2)c1.

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

The InChIKey is FJYKFEYWKBYXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF2N5O3S2/c1-12-3-5-15(27)18(9-12)37-11-34-8-7-16(33-34)25(36)32-21-20-14(19-6-4-13(2)38-19)10-17(23(28)29)31-26(20)39-22(21)24(30)35/h3-10,23H,11H2,1-2H3,(H2,30,35)(H,32,36).

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

3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 588.06 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(5-methylthiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19275798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).