(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C29H29FN4OS — CID 100598962

IUPAC(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C29H29FN4OS/c1-18(2)35-22-14-12-21(13-15-22)34-28(27(32-29(34)36)25-10-7-8-16-31-25)23-17-19(3)33(20(23)4)26-11-6-5-9-24(26)30/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28-/m0/s1
InChIKeyOCPHJFDVSGDMSK-NSOVKSMOSA-N
MW500.64 g/mol
LogP6.59
Rot. Bonds6

About (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100598962) has the molecular formula C29H29FN4OS and a molecular weight of 500.64 g/mol. Its IUPAC name is (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100598962
Molecular FormulaC29H29FN4OS
Molecular Weight500.64 g/mol
Exact Mass500.20
IUPAC Name(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1F
InChIInChI=1S/C29H29FN4OS/c1-18(2)35-22-14-12-21(13-15-22)34-28(27(32-29(34)36)25-10-7-8-16-31-25)23-17-19(3)33(20(23)4)26-11-6-5-9-24(26)30/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28-/m0/s1
InChIKeyOCPHJFDVSGDMSK-NSOVKSMOSA-N
XLogP6.59
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599011
(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599060
(4R,5S)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598648
(4R,5S)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599846
(4S,5S)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599830
(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599909
2-[2,5-dimethyl-3-[(4R,5R)-3-(4-propan-2-yloxyphenyl)-5-pyridin-2-yl-2-sulfanylideneimidazolidin-4-yl]pyrrol-1-yl]benzoic acid
CID 100599497
(4S,5S)-5-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600280
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244010
(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100600004
5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243995
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243967

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100598962) is (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2c2ccc(OC(C)C)cc2)c(C)n1-c1ccccc1F.
What is the InChIKey of (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is OCPHJFDVSGDMSK-NSOVKSMOSA-N. The full InChI is InChI=1S/C29H29FN4OS/c1-18(2)35-22-14-12-21(13-15-22)34-28(27(32-29(34)36)25-10-7-8-16-31-25)23-17-19(3)33(20(23)4)26-11-6-5-9-24(26)30/h5-18,27-28H,1-4H3,(H,32,36)/t27-,28-/m0/s1.
What are the key properties of (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 500.64 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100598962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).