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

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

3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100699989) has the molecular formula C29H28FN5OS and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name	3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
PubChem CID	100699989
Molecular Formula	C29H28FN5OS
Molecular Weight	513.64 g/mol
Exact Mass	513.20
IUPAC Name	3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
SMILES	Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)cc1C
InChI	InChI=1S/C29H28FN5OS/c1-19-12-13-21(18-20(19)2)34-16-7-11-25(34)28-27(24-10-5-6-15-31-24)33-29(37)35(28)17-14-26(36)32-23-9-4-3-8-22(23)30/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,32,36)(H,33,37)/t27-,28-/m0/s1
InChIKey	YUXUQTOCVFZRMQ-NSOVKSMOSA-N
XLogP	5.63
TPSA	62.19 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 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) is 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

What is the SMILES notation for 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The canonical SMILES for 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is Cc1ccc(-n2cccc2[C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)cc1C.

What is the InChIKey of 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The InChIKey is YUXUQTOCVFZRMQ-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H28FN5OS/c1-19-12-13-21(18-20(19)2)34-16-7-11-25(34)28-27(24-10-5-6-15-31-24)33-29(37)35(28)17-14-26(36)32-23-9-4-3-8-22(23)30/h3-13,15-16,18,27-28H,14,17H2,1-2H3,(H,32,36)(H,33,37)/t27-,28-/m0/s1.

What are the key properties of 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 513.64 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(3,4-dimethylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100699989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).