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

C26H23FN6OS — CID 100687289

IUPACN-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1
InChIInChI=1S/C26H23FN6OS/c27-18-8-10-19(11-9-18)30-23(34)12-16-33-25(24(31-26(33)35)21-6-1-2-14-29-21)22-7-4-15-32(22)20-5-3-13-28-17-20/h1-11,13-15,17,24-25H,12,16H2,(H,30,34)(H,31,35)/t24-,25-/m1/s1
InChIKeyWHZXQVBKDDOCNE-JWQCQUIFSA-N
MW486.58 g/mol
LogP4.41
Rot. Bonds7

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

N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100687289) has the molecular formula C26H23FN6OS and a molecular weight of 486.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
PubChem CID100687289
Molecular FormulaC26H23FN6OS
Molecular Weight486.58 g/mol
Exact Mass486.16
IUPAC NameN-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
SMILESO=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1
InChIInChI=1S/C26H23FN6OS/c27-18-8-10-19(11-9-18)30-23(34)12-16-33-25(24(31-26(33)35)21-6-1-2-14-29-21)22-7-4-15-32(22)20-5-3-13-28-17-20/h1-11,13-15,17,24-25H,12,16H2,(H,30,34)(H,31,35)/t24-,25-/m1/s1
InChIKeyWHZXQVBKDDOCNE-JWQCQUIFSA-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-(4-fluorophenyl)-3-[5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208831
3-[2-[(4S,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692215
3-[2-[(4R,5R)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100692227
N-(4-fluorophenyl)-3-[4-pyridin-2-yl-5-[1-(pyridin-3-ylmethyl)pyrrol-2-yl]-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 133208776
N-(4-fluorophenyl)-3-[(4S,5R)-4-pyridin-2-yl-2-sulfanylidene-5-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]imidazolidin-1-yl]propanamide
CID 100691699
3-[(4S,5S)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
CID 100692394
N-naphthalen-1-yl-3-[(4R,5R)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100726942
N-(4-methylphenyl)-3-[(4S,5S)-5-(1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100684085
3-[(4S,5R)-5-[1-(3-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-methylphenyl)propanamide
CID 100684354
N-phenyl-3-[(4R,5S)-4-pyridin-2-yl-5-(1-pyridin-4-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100665885
N-(4-fluorophenyl)-3-[(4R,5S)-5-[1-(3-nitrophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
CID 100692319
methyl 3-[2-[(4R,5S)-3-[3-(4-fluoroanilino)-3-oxopropyl]-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoate
CID 100694415

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100687289) is N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is O=C(CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1cccn1-c1cccnc1)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
The InChIKey is WHZXQVBKDDOCNE-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H23FN6OS/c27-18-8-10-19(11-9-18)30-23(34)12-16-33-25(24(31-26(33)35)21-6-1-2-14-29-21)22-7-4-15-32(22)20-5-3-13-28-17-20/h1-11,13-15,17,24-25H,12,16H2,(H,30,34)(H,31,35)/t24-,25-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide?
N-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-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-(4-fluorophenyl)-3-[(4S,5S)-4-pyridin-2-yl-5-(1-pyridin-3-ylpyrrol-2-yl)-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100687289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).