1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

C25H30FN5O3S — CID 40791958

IUPAC1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C25H30FN5O3S/c1-17-13-22(18(2)31(17)20-6-3-5-19(26)14-20)23(32)16-35-25-28-27-24(29-8-11-33-12-9-29)30(25)15-21-7-4-10-34-21/h3,5-6,13-14,21H,4,7-12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyVMGFBDOSQFRBCW-NRFANRHFSA-N
MW499.61 g/mol
LogP3.82
Rot. Bonds8

About 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 40791958) has the molecular formula C25H30FN5O3S and a molecular weight of 499.61 g/mol. Its IUPAC name is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID40791958
Molecular FormulaC25H30FN5O3S
Molecular Weight499.61 g/mol
Exact Mass499.21
IUPAC Name1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C25H30FN5O3S/c1-17-13-22(18(2)31(17)20-6-3-5-19(26)14-20)23(32)16-35-25-28-27-24(29-8-11-33-12-9-29)30(25)15-21-7-4-10-34-21/h3,5-6,13-14,21H,4,7-12,15-16H2,1-2H3/t21-/m0/s1
InChIKeyVMGFBDOSQFRBCW-NRFANRHFSA-N
XLogP3.82
TPSA74.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 8002434
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16537478
3-[5-[2-[1-(3-fluoro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]propanamide
CID 25356733
N-(2-fluoro-4-methylphenyl)-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16585632
1-(5-fluoro-2-methoxyphenyl)-2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 46509645
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 166199276
4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 42934871
2-[(4-cyclopropyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 16585934
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2409335
2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 16585592
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 3898932
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2122586

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 40791958) is 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VMGFBDOSQFRBCW-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30FN5O3S/c1-17-13-22(18(2)31(17)20-6-3-5-19(26)14-20)23(32)16-35-25-28-27-24(29-8-11-33-12-9-29)30(25)15-21-7-4-10-34-21/h3,5-6,13-14,21H,4,7-12,15-16H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 499.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-morpholin-4-yl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 40791958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).