(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

C20H22F2N4O2S — CID 7894553

IUPAC(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nnc(S[C@@H](C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)n1C
InChIInChI=1S/C20H22F2N4O2S/c1-11-10-17(18(27)13(3)29-20-24-23-14(4)25(20)5)12(2)26(11)15-6-8-16(9-7-15)28-19(21)22/h6-10,13,19H,1-5H3/t13-/m0/s1
InChIKeySCFLWDDLTIEVTD-ZDUSSCGKSA-N
MW420.49 g/mol
LogP4.50
Rot. Bonds7

About (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one

(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (PubChem CID 7894553) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
PubChem CID7894553
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
SMILESCc1nnc(S[C@@H](C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)n1C
InChIInChI=1S/C20H22F2N4O2S/c1-11-10-17(18(27)13(3)29-20-24-23-14(4)25(20)5)12(2)26(11)15-6-8-16(9-7-15)28-19(21)22/h6-10,13,19H,1-5H3/t13-/m0/s1
InChIKeySCFLWDDLTIEVTD-ZDUSSCGKSA-N
XLogP4.50
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7894557
(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propan-1-one
CID 2107268
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] (2S)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoate
CID 51957613
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 30111593
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16541104
2-(4-chloro-3-methylphenoxy)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]propan-1-one
CID 3342104
2-[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 7433451
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790121
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-bromobenzoate
CID 4541453
(2R)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 26570060
(2S)-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(1-phenyltetrazol-5-yl)sulfanylpropan-1-one
CID 7865453
[1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3,5-dimethoxy-4-methylbenzoate
CID 3562232

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The IUPAC name of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one (CID 7894553) is (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one.
What is the SMILES notation for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The canonical SMILES for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is Cc1nnc(S[C@@H](C)C(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)n1C.
What is the InChIKey of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
The InChIKey is SCFLWDDLTIEVTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c1-11-10-17(18(27)13(3)29-20-24-23-14(4)25(20)5)12(2)26(11)15-6-8-16(9-7-15)28-19(21)22/h6-10,13,19H,1-5H3/t13-/m0/s1.
What are the key properties of (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one?
(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one has a molecular weight of 420.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one is sourced from PubChem (CID 7894553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).