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

C25H26F2N6O4S — CID 25126501

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

5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25126501) has the molecular formula C25H26F2N6O4S and a molecular weight of 544.58 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 25126501
• Molecular Formula: C25H26F2N6O4S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.17
• IUPAC Name: 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: COCc1noc(CNCc2cccc(Nc3sc(-c4c(F)cc(C(C)CO)cc4F)cc3C(N)=O)n2)n1
• InChI: InChI=1S/C25H26F2N6O4S/c1-13(11-34)14-6-17(26)23(18(27)7-14)19-8-16(24(28)35)25(38-19)32-20-5-3-4-15(30-20)9-29-10-22-31-21(12-36-2)33-37-22/h3-8,13,29,34H,9-12H2,1-2H3,(H2,28,35)(H,30,32)
• InChIKey: AVSDKUIUJVYVPC-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 148.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25126501) is 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

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

The canonical SMILES for 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is COCc1noc(CNCc2cccc(Nc3sc(-c4c(F)cc(C(C)CO)cc4F)cc3C(N)=O)n2)n1.

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

The InChIKey is AVSDKUIUJVYVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4S/c1-13(11-34)14-6-17(26)23(18(27)7-14)19-8-16(24(28)35)25(38-19)32-20-5-3-4-15(30-20)9-29-10-22-31-21(12-36-2)33-37-22/h3-8,13,29,34H,9-12H2,1-2H3,(H2,28,35)(H,30,32).

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

5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 3.85, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,6-difluoro-4-(1-hydroxypropan-2-yl)phenyl]-2-[[6-[[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methylamino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25126501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).