5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide

C27H28F2N6O3S — CID 59525723

About 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 59525723) has the molecular formula C27H28F2N6O3S and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 59525723
• Molecular Formula: C27H28F2N6O3S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.19
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: Cn1cc(NC(=O)C(C)(C)c2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1
• InChI: InChI=1S/C27H28F2N6O3S/c1-26(2,25(37)32-15-12-31-35(5)13-15)20-7-6-8-21(33-20)34-24-16(23(30)36)11-19(39-24)22-17(28)9-14(10-18(22)29)27(3,4)38/h6-13,38H,1-5H3,(H2,30,36)(H,32,37)(H,33,34)
• InChIKey: ODTQKPHDHIIUEM-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 135.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 59525723) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide.

What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cn1cc(NC(=O)C(C)(C)c2cccc(Nc3sc(-c4c(F)cc(C(C)(C)O)cc4F)cc3C(N)=O)n2)cn1.

What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The InChIKey is ODTQKPHDHIIUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O3S/c1-26(2,25(37)32-15-12-31-35(5)13-15)20-7-6-8-21(33-20)34-24-16(23(30)36)11-19(39-24)22-17(28)9-14(10-18(22)29)27(3,4)38/h6-13,38H,1-5H3,(H2,30,36)(H,32,37)(H,33,34).

What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide?

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 554.62 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[2-methyl-1-[(1-methylpyrazol-4-yl)amino]-1-oxopropan-2-yl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 59525723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).