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

C23H23F3N4O2S — CID 59526101

IUPAC2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CC(F)(F)C4)n3)s2)c(F)c1
InChIInChI=1S/C23H23F3N4O2S/c1-22(2,32)13-6-7-15(17(24)8-13)18-9-16(20(27)31)21(33-18)29-19-5-3-4-14(28-19)10-30-11-23(25,26)12-30/h3-9,32H,10-12H2,1-2H3,(H2,27,31)(H,28,29)
InChIKeyRJSHWWUKSPVILZ-UHFFFAOYSA-N
MW476.52 g/mol
LogP4.47
Rot. Bonds7

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

2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (PubChem CID 59526101) has the molecular formula C23H23F3N4O2S and a molecular weight of 476.52 g/mol. Its IUPAC name is 2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
PubChem CID59526101
Molecular FormulaC23H23F3N4O2S
Molecular Weight476.52 g/mol
Exact Mass476.15
IUPAC Name2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide
SMILESCC(C)(O)c1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CC(F)(F)C4)n3)s2)c(F)c1
InChIInChI=1S/C23H23F3N4O2S/c1-22(2,32)13-6-7-15(17(24)8-13)18-9-16(20(27)31)21(33-18)29-19-5-3-4-14(28-19)10-30-11-23(25,26)12-30/h3-9,32H,10-12H2,1-2H3,(H2,27,31)(H,28,29)
InChIKeyRJSHWWUKSPVILZ-UHFFFAOYSA-N
XLogP4.47
TPSA91.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.52
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The IUPAC name of 2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide (CID 59526101) is 2-[[6-[(3,3-difluoroazetidin-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-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The canonical SMILES for 2-[[6-[(3,3-difluoroazetidin-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(Nc3cccc(CN4CC(F)(F)C4)n3)s2)c(F)c1.
What is the InChIKey of 2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
The InChIKey is RJSHWWUKSPVILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2S/c1-22(2,32)13-6-7-15(17(24)8-13)18-9-16(20(27)31)21(33-18)29-19-5-3-4-14(28-19)10-30-11-23(25,26)12-30/h3-9,32H,10-12H2,1-2H3,(H2,27,31)(H,28,29).
What are the key properties of 2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide?
2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,3-difluoroazetidin-1-yl)methyl]-2-pyridinyl]amino]-5-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]thiophene-3-carboxamide is sourced from PubChem (CID 59526101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).