5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide

C25H29FN4O4S2 — CID 68741492

IUPAC5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCC(S(C)(=O)=O)C4)n3)s2)c(F)c1
InChIInChI=1S/C25H29FN4O4S2/c1-15(31)10-16-6-7-19(21(26)11-16)22-12-20(24(27)32)25(35-22)29-23-5-3-4-17(28-23)13-30-9-8-18(14-30)36(2,33)34/h3-7,11-12,15,18,31H,8-10,13-14H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyQZLIJPLVVWRJEJ-UHFFFAOYSA-N
MW532.66 g/mol
LogP3.33
Rot. Bonds9

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

5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (PubChem CID 68741492) has the molecular formula C25H29FN4O4S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
PubChem CID68741492
Molecular FormulaC25H29FN4O4S2
Molecular Weight532.66 g/mol
Exact Mass532.16
IUPAC Name5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide
SMILESCC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCC(S(C)(=O)=O)C4)n3)s2)c(F)c1
InChIInChI=1S/C25H29FN4O4S2/c1-15(31)10-16-6-7-19(21(26)11-16)22-12-20(24(27)32)25(35-22)29-23-5-3-4-17(28-23)13-30-9-8-18(14-30)36(2,33)34/h3-7,11-12,15,18,31H,8-10,13-14H2,1-2H3,(H2,27,32)(H,28,29)
InChIKeyQZLIJPLVVWRJEJ-UHFFFAOYSA-N
XLogP3.33
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]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 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The IUPAC name of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide (CID 68741492) is 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is CC(O)Cc1ccc(-c2cc(C(N)=O)c(Nc3cccc(CN4CCC(S(C)(=O)=O)C4)n3)s2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
The InChIKey is QZLIJPLVVWRJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4S2/c1-15(31)10-16-6-7-19(21(26)11-16)22-12-20(24(27)32)25(35-22)29-23-5-3-4-17(28-23)13-30-9-8-18(14-30)36(2,33)34/h3-7,11-12,15,18,31H,8-10,13-14H2,1-2H3,(H2,27,32)(H,28,29).
What are the key properties of 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide?
5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide has a molecular weight of 532.66 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(2-hydroxypropyl)phenyl]-2-[[6-[(3-methylsulfonylpyrrolidin-1-yl)methyl]-2-pyridinyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 68741492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).