4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate

C21H24F5N4O4S- — CID 139471080

IUPAC4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate
SMILESCn1cc(S(=O)[O-])c(OCC(N)C2CCN(CC(F)(F)F)CC2)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H25F5N4O4S/c1-29-9-17(35(32)33)19(18(29)20(31)28-13-2-3-14(22)15(23)8-13)34-10-16(27)12-4-6-30(7-5-12)11-21(24,25)26/h2-3,8-9,12,16H,4-7,10-11,27H2,1H3,(H,28,31)(H,32,33)/p-1
InChIKeyYNELUCVVPPXDQM-UHFFFAOYSA-M
MW523.50 g/mol
LogP2.77
Rot. Bonds8

About 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate

4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate (PubChem CID 139471080) has the molecular formula C21H24F5N4O4S- and a molecular weight of 523.50 g/mol. Its IUPAC name is 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate.

Molecular Properties

Compound Name4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate
PubChem CID139471080
Molecular FormulaC21H24F5N4O4S-
Molecular Weight523.50 g/mol
Exact Mass523.14
IUPAC Name4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate
SMILESCn1cc(S(=O)[O-])c(OCC(N)C2CCN(CC(F)(F)F)CC2)c1C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C21H25F5N4O4S/c1-29-9-17(35(32)33)19(18(29)20(31)28-13-2-3-14(22)15(23)8-13)34-10-16(27)12-4-6-30(7-5-12)11-21(24,25)26/h2-3,8-9,12,16H,4-7,10-11,27H2,1H3,(H,28,31)(H,32,33)/p-1
InChIKeyYNELUCVVPPXDQM-UHFFFAOYSA-M
XLogP2.77
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopentanol;N-(3,4-difluorophenyl)-3-methoxy-1-methyl-4-sulfinamoylpyrrole-2-carboxamide
CID 153400946
N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-methyl-4-sulfinamoyl-3-(4,4,4-trifluoro-3-hydroxybutoxy)pyrrole-2-carboxamide
CID 154682223
4-[[(2S,3R)-1-carboxy-2-(hydroxymethyl)pyrrolidin-3-yl]-sulfinatoamino]-2-[(3,4-difluorophenyl)carbamoyl]-3-fluoro-1-methylpyrrole
CID 146346688
[(2S)-2-[[2-[(3,4-difluorophenyl)carbamoyl]-1-methyl-4-sulfamoylpyrrol-3-yl]oxymethyl]-4,4,4-trifluoro-3-hydroxybutylidyne]sulfanium
CID 162614474
N-(3-cyano-4-fluorophenyl)-1-methyl-3-(2-methylhex-5-enoxy)-4-sulfinamoylpyrrole-2-carboxamide
CID 154682030
ethyl 1-[3-(3,4-difluoroanilino)-3-oxopropyl]piperidine-4-carboxylate
CID 739948
N-(3,4-difluorophenyl)-4-[1-[2-(ethylamino)-2-oxoacetyl]-3-fluoropiperidin-4-yl]sulfinamoyl-3-fluoro-1-methylpyrrole-2-carboxamide
CID 156647682
(3R)-N-(3,4-difluorophenyl)-1-ethylimino-7-methyl-1-oxo-3-propan-2-yl-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 146607607
(3R)-N-(3,4-difluorophenyl)-3-ethyl-1-imino-7-methyl-1-oxo-2,3,4,5-tetrahydropyrrolo[3,4-f]thiazepine-6-carboxamide
CID 166838934
methyl 2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]acetate
CID 166176346
N-(3,4-difluorophenyl)-3-(4-hydroxypiperidin-1-yl)propanamide
CID 30101240
3-fluoro-N-(4-fluoro-3-methylphenyl)-4-[4-(hydroxymethyl)-1-methylpiperidin-3-yl]sulfinamoyl-1-methylpyrrole-2-carboxamide
CID 146363159

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate?
The IUPAC name of 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate (CID 139471080) is 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate.
What is the SMILES notation for 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate?
The canonical SMILES for 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate is Cn1cc(S(=O)[O-])c(OCC(N)C2CCN(CC(F)(F)F)CC2)c1C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate?
The InChIKey is YNELUCVVPPXDQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F5N4O4S/c1-29-9-17(35(32)33)19(18(29)20(31)28-13-2-3-14(22)15(23)8-13)34-10-16(27)12-4-6-30(7-5-12)11-21(24,25)26/h2-3,8-9,12,16H,4-7,10-11,27H2,1H3,(H,28,31)(H,32,33)/p-1.
What are the key properties of 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate?
4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate has a molecular weight of 523.50 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethoxy]-5-[(3,4-difluorophenyl)carbamoyl]-1-methylpyrrole-3-sulfinate is sourced from PubChem (CID 139471080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).