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

C26H23FN6OS — CID 100695186

IUPACN-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1F
InChIInChI=1S/C26H23FN6OS/c27-18-8-1-2-9-19(18)30-23(34)13-17-33-25(24(31-26(33)35)20-10-3-5-14-28-20)21-11-7-16-32(21)22-12-4-6-15-29-22/h1-12,14-16,24-25H,13,17H2,(H,30,34)(H,31,35)/t24-,25+/m0/s1
InChIKeyFPRNDHKDRBKYKC-LOSJGSFVSA-N
MW486.58 g/mol
LogP4.41
Rot. Bonds7

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

N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100695186) has the molecular formula C26H23FN6OS and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100695186
Molecular FormulaC26H23FN6OS
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC NameN-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1F
InChIInChI=1S/C26H23FN6OS/c27-18-8-1-2-9-19(18)30-23(34)13-17-33-25(24(31-26(33)35)20-10-3-5-14-28-20)21-11-7-16-32(21)22-12-4-6-15-29-22/h1-12,14-16,24-25H,13,17H2,(H,30,34)(H,31,35)/t24-,25+/m0/s1
InChIKeyFPRNDHKDRBKYKC-LOSJGSFVSA-N
XLogP4.41
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100699449
3-[(4S,5R)-5-(1-ethylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100701106
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-[(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-[(4R,5R)-5-[1-(1,3-benzothiazol-2-yl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 100695803
3-[5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-methylphenyl)propanamide
CID 133209684
3-[5-[1-(4-chloro-3-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
CID 133209027
methyl 3-[2-[(4R,5R)-3-[3-(2-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100701648
3-[(4S,5R)-5-[1-(5-methyl-2-pyridinyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-naphthalen-1-ylpropanamide
CID 100727394
N-(2-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100724052

Frequently Asked Questions

What is the IUPAC name of N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100695186) is N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1cccn1-c1ccccn1)Nc1ccccc1F.
What is the InChIKey of N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is FPRNDHKDRBKYKC-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H23FN6OS/c27-18-8-1-2-9-19(18)30-23(34)13-17-33-25(24(31-26(33)35)20-10-3-5-14-28-20)21-11-7-16-32(21)22-12-4-6-15-29-22/h1-12,14-16,24-25H,13,17H2,(H,30,34)(H,31,35)/t24-,25+/m0/s1.
What are the key properties of N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 486.58 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluorophenyl)-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-2-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100695186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).