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

C26H21ClF3N7O3S — CID 19268867

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

3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 19268867) has the molecular formula C26H21ClF3N7O3S and a molecular weight of 604.01 g/mol. Its IUPAC name is 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 19268867
• Molecular Formula: C26H21ClF3N7O3S
• Molecular Weight: 604.01 g/mol
• Exact Mass: 603.11
• IUPAC Name: 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide
• SMILES: CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(F)c(Cl)c5)n4)c23)c1C
• InChI: InChI=1S/C26H21ClF3N7O3S/c1-3-37-12(2)15(10-32-37)14-9-19(23(29)30)33-26-20(14)21(22(41-26)24(31)38)34-25(39)18-6-7-36(35-18)11-40-13-4-5-17(28)16(27)8-13/h4-10,23H,3,11H2,1-2H3,(H2,31,38)(H,34,39)
• InChIKey: XFEUVSPWNPRFHV-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 129.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.01
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide (CID 19268867) is 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide.

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

The canonical SMILES for 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is CCn1ncc(-c2cc(C(F)F)nc3sc(C(N)=O)c(NC(=O)c4ccn(COc5ccc(F)c(Cl)c5)n4)c23)c1C.

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

The InChIKey is XFEUVSPWNPRFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3N7O3S/c1-3-37-12(2)15(10-32-37)14-9-19(23(29)30)33-26-20(14)21(22(41-26)24(31)38)34-25(39)18-6-7-36(35-18)11-40-13-4-5-17(28)16(27)8-13/h4-10,23H,3,11H2,1-2H3,(H2,31,38)(H,34,39).

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

3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 604.01 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(3-chloro-4-fluorophenoxy)methyl]pyrazole-3-carbonyl]amino]-6-(difluoromethyl)-4-(1-ethyl-5-methylpyrazol-4-yl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 19268867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).