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

C25H25F2N5O3S — CID 25126499

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 25126499) has the molecular formula C25H25F2N5O3S and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• PubChem CID: 25126499
• Molecular Formula: C25H25F2N5O3S
• Molecular Weight: 513.57 g/mol
• Exact Mass: 513.16
• IUPAC Name: 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
• SMILES: Cc1noc(C)c1NCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1
• InChI: InChI=1S/C25H25F2N5O3S/c1-12-22(13(2)35-32-12)29-11-15-6-5-7-20(30-15)31-24-16(23(28)33)10-19(36-24)21-17(26)8-14(9-18(21)27)25(3,4)34/h5-10,29,34H,11H2,1-4H3,(H2,28,33)(H,30,31)
• InChIKey: DXWAYSQKTPPKAY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 126.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.57
LogP ≤ 5	5.38
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-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?

The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 25126499) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

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

The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is Cc1noc(C)c1NCc1cccc(Nc2sc(-c3c(F)cc(C(C)(C)O)cc3F)cc2C(N)=O)n1.

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

The InChIKey is DXWAYSQKTPPKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3S/c1-12-22(13(2)35-32-12)29-11-15-6-5-7-20(30-15)31-24-16(23(28)33)10-19(36-24)21-17(26)8-14(9-18(21)27)25(3,4)34/h5-10,29,34H,11H2,1-4H3,(H2,28,33)(H,30,31).

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[6-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 513.57 g/mol, XLogP of 5.38, 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-[[(3,5-dimethyl-1,2-oxazol-4-yl)amino]methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 25126499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).