4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide

C24H21F3N4OS — CID 171407411

IUPAC4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2c(F)cc(N3CCC(N)C3)cc2F)n1
InChIInChI=1S/C24H21F3N4OS/c1-3-24(2,14-4-6-15(25)7-5-14)20-13-33-23(29-20)30-22(32)21-18(26)10-17(11-19(21)27)31-9-8-16(28)12-31/h1,4-7,10-11,13,16H,8-9,12,28H2,2H3,(H,29,30,32)/t16?,24-/m0/s1
InChIKeyAIWBHAOWGAJELF-ODOSRFNGSA-N
MW470.52 g/mol
LogP4.29
Rot. Bonds5

About 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide

4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide (PubChem CID 171407411) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide
PubChem CID171407411
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2c(F)cc(N3CCC(N)C3)cc2F)n1
InChIInChI=1S/C24H21F3N4OS/c1-3-24(2,14-4-6-15(25)7-5-14)20-13-33-23(29-20)30-22(32)21-18(26)10-17(11-19(21)27)31-9-8-16(28)12-31/h1,4-7,10-11,13,16H,8-9,12,28H2,2H3,(H,29,30,32)/t16?,24-/m0/s1
InChIKeyAIWBHAOWGAJELF-ODOSRFNGSA-N
XLogP4.29
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide (CID 171407411) is 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide is C#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2c(F)cc(N3CCC(N)C3)cc2F)n1.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is AIWBHAOWGAJELF-ODOSRFNGSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-3-24(2,14-4-6-15(25)7-5-14)20-13-33-23(29-20)30-22(32)21-18(26)10-17(11-19(21)27)31-9-8-16(28)12-31/h1,4-7,10-11,13,16H,8-9,12,28H2,2H3,(H,29,30,32)/t16?,24-/m0/s1.
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide?
4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 470.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 171407411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).