3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

C23H24FN5OS — CID 100701106

IUPAC3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F
InChIInChI=1S/C23H24FN5OS/c1-2-28-14-7-11-19(28)22-21(18-10-5-6-13-25-18)27-23(31)29(22)15-12-20(30)26-17-9-4-3-8-16(17)24/h3-11,13-14,21-22H,2,12,15H2,1H3,(H,26,30)(H,27,31)/t21-,22+/m1/s1
InChIKeyMPJQZHDQGUWKHW-YADHBBJMSA-N
MW437.54 g/mol
LogP4.04
Rot. Bonds7

About 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100701106) has the molecular formula C23H24FN5OS and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID100701106
Molecular FormulaC23H24FN5OS
Molecular Weight437.54 g/mol
Exact Mass437.17
IUPAC Name3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILESCCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F
InChIInChI=1S/C23H24FN5OS/c1-2-28-14-7-11-19(28)22-21(18-10-5-6-13-25-18)27-23(31)29(22)15-12-20(30)26-17-9-4-3-8-16(17)24/h3-11,13-14,21-22H,2,12,15H2,1H3,(H,26,30)(H,27,31)/t21-,22+/m1/s1
InChIKeyMPJQZHDQGUWKHW-YADHBBJMSA-N
XLogP4.04
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100693791
3-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 100719251
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
CID 100671031
N-(2-fluorophenyl)-3-[(4R,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100699242
N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100695186
N-(2-fluorophenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100699449
N-(2-fluorophenyl)-3-[(4S,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100695714
3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100699989
3-[(4S,5S)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(3-methylphenyl)propanamide
CID 100712990
3-[5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209684
3-[(4S,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100696113
3-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 133209027

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100701106) is 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is CCn1cccc1[C@H]1[C@@H](c2ccccn2)NC(=S)N1CCC(=O)Nc1ccccc1F.
What is the InChIKey of 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is MPJQZHDQGUWKHW-YADHBBJMSA-N. The full InChI is InChI=1S/C23H24FN5OS/c1-2-28-14-7-11-19(28)22-21(18-10-5-6-13-25-18)27-23(31)29(22)15-12-20(30)26-17-9-4-3-8-16(17)24/h3-11,13-14,21-22H,2,12,15H2,1H3,(H,26,30)(H,27,31)/t21-,22+/m1/s1.
What are the key properties of 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 437.54 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100701106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).