1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C17H16F3N3O2S — CID 38965931

IUPAC1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H16F3N3O2S/c18-17(19,20)12-3-4-15(22-9-12)26-10-14(24)11-7-13(21-8-11)16(25)23-5-1-2-6-23/h3-4,7-9,21H,1-2,5-6,10H2
InChIKeyBYPQRBUGPRHPFB-UHFFFAOYSA-N
MW383.40 g/mol
LogP3.64
Rot. Bonds5

About 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 38965931) has the molecular formula C17H16F3N3O2S and a molecular weight of 383.40 g/mol. Its IUPAC name is 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID38965931
Molecular FormulaC17H16F3N3O2S
Molecular Weight383.40 g/mol
Exact Mass383.09
IUPAC Name1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1c[nH]c(C(=O)N2CCCC2)c1
InChIInChI=1S/C17H16F3N3O2S/c18-17(19,20)12-3-4-15(22-9-12)26-10-14(24)11-7-13(21-8-11)16(25)23-5-1-2-6-23/h3-4,7-9,21H,1-2,5-6,10H2
InChIKeyBYPQRBUGPRHPFB-UHFFFAOYSA-N
XLogP3.64
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-imidazo[1,5-a]pyridin-3-ylsulfanyl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17443156
5-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 24661773
1-(3-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802334
1-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]piperidine-3-carboxamide
CID 134028786
N-(4-hydroxycyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78794481
1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55574752
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17459420
1-(2-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 43802341
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 40739487
2-[(6-chloro-1,3-benzoxazol-2-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 43067883
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 24602535

Frequently Asked Questions

What is the IUPAC name of 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 38965931) is 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)c1c[nH]c(C(=O)N2CCCC2)c1.
What is the InChIKey of 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is BYPQRBUGPRHPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2S/c18-17(19,20)12-3-4-15(22-9-12)26-10-14(24)11-7-13(21-8-11)16(25)23-5-1-2-6-23/h3-4,7-9,21H,1-2,5-6,10H2.
What are the key properties of 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 383.40 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 38965931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).