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

C25H26F4N4O2S — CID 68670813

IUPAC5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCC(F)(F)CC4)cn3)s2)c(F)c1
InChIInChI=1S/C25H26F4N4O2S/c1-24(2,35)15-9-17(26)21(18(27)10-15)19-11-16(22(30)34)23(36-19)32-20-4-3-14(12-31-20)13-33-7-5-25(28,29)6-8-33/h3-4,9-12,35H,5-8,13H2,1-2H3,(H2,30,34)(H,31,32)
InChIKeyNVJHQHHFZLKYJQ-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.39
Rot. Bonds7

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

5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68670813) has the molecular formula C25H26F4N4O2S and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID68670813
Molecular FormulaC25H26F4N4O2S
Molecular Weight522.57 g/mol
Exact Mass522.17
IUPAC Name5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCC(F)(F)CC4)cn3)s2)c(F)c1
InChIInChI=1S/C25H26F4N4O2S/c1-24(2,35)15-9-17(26)21(18(27)10-15)19-11-16(22(30)34)23(36-19)32-20-4-3-14(12-31-20)13-33-7-5-25(28,29)6-8-33/h3-4,9-12,35H,5-8,13H2,1-2H3,(H2,30,34)(H,31,32)
InChIKeyNVJHQHHFZLKYJQ-UHFFFAOYSA-N
XLogP5.39
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68670813) is 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(C)(O)c1cc(F)c(-c2cc(C(N)=O)c(Nc3ccc(CN4CCC(F)(F)CC4)cn3)s2)c(F)c1.
What is the InChIKey of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is NVJHQHHFZLKYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N4O2S/c1-24(2,35)15-9-17(26)21(18(27)10-15)19-11-16(22(30)34)23(36-19)32-20-4-3-14(12-31-20)13-33-7-5-25(28,29)6-8-33/h3-4,9-12,35H,5-8,13H2,1-2H3,(H2,30,34)(H,31,32).
What are the key properties of 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-[[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68670813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).