2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

C25H27F3N4O2S — CID 59526213

About 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide

2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 59526213) has the molecular formula C25H27F3N4O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
• PubChem CID: 59526213
• Molecular Formula: C25H27F3N4O2S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.18
• IUPAC Name: 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
• SMILES: CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(CN4CCC(F)(F)CC4)cn3)s2)c(F)c1
• InChI: InChI=1S/C25H27F3N4O2S/c1-24(2,34)16-4-5-17(19(26)11-16)20-12-18(22(29)33)23(35-20)31-21-6-3-15(13-30-21)14-32-9-7-25(27,28)8-10-32/h3-6,11-13,34H,7-10,14H2,1-2H3,(H2,29,33)(H,30,31)
• InChIKey: QLPOOSSUZUEDKR-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 91.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 59526213) is 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

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

The canonical SMILES for 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is CC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3ccc(CN4CCC(F)(F)CC4)cn3)s2)c(F)c1.

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

The InChIKey is QLPOOSSUZUEDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O2S/c1-24(2,34)16-4-5-17(19(26)11-16)20-12-18(22(29)33)23(35-20)31-21-6-3-15(13-30-21)14-32-9-7-25(27,28)8-10-32/h3-6,11-13,34H,7-10,14H2,1-2H3,(H2,29,33)(H,30,31).

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

2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 504.58 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 59526213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).