2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide

C25H27F2N5O4S — CID 70842588

About 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide (PubChem CID 70842588) has the molecular formula C25H27F2N5O4S and a molecular weight of 531.59 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
• PubChem CID: 70842588
• Molecular Formula: C25H27F2N5O4S
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.18
• IUPAC Name: 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide
• SMILES: Cc1nc(COCCc2cccc(NC3=C(C(N)=O)CC(c4c(F)cc(C(C)(C)O)cc4F)S3)n2)no1
• InChI: InChI=1S/C25H27F2N5O4S/c1-13-29-21(32-36-13)12-35-8-7-15-5-4-6-20(30-15)31-24-16(23(28)33)11-19(37-24)22-17(26)9-14(10-18(22)27)25(2,3)34/h4-6,9-10,19,34H,7-8,11-12H2,1-3H3,(H2,28,33)(H,30,31)
• InChIKey: VHGYEAIHYJZMPT-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 136.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide (CID 70842588) is 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide.

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

The canonical SMILES for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide is Cc1nc(COCCc2cccc(NC3=C(C(N)=O)CC(c4c(F)cc(C(C)(C)O)cc4F)S3)n2)no1.

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

The InChIKey is VHGYEAIHYJZMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O4S/c1-13-29-21(32-36-13)12-35-8-7-15-5-4-6-20(30-15)31-24-16(23(28)33)11-19(37-24)22-17(26)9-14(10-18(22)27)25(2,3)34/h4-6,9-10,19,34H,7-8,11-12H2,1-3H3,(H2,28,33)(H,30,31).

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

2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide has a molecular weight of 531.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-[[6-[2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]ethyl]-2-pyridinyl]amino]-2,3-dihydrothiophene-4-carboxamide is sourced from PubChem (CID 70842588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).