3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid

C18H17F5N2O4S2 — CID 162442603

IUPAC3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(C2CC2)nc1NCc1cc(C(F)(F)C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C18H17F5N2O4S2/c1-2-31(28,29)12-6-5-11(9-3-4-9)25-15(12)24-8-10-7-13(30-14(10)16(26)27)17(19,20)18(21,22)23/h5-7,9H,2-4,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyVPFBQJLFENASKH-UHFFFAOYSA-N
MW484.47 g/mol
LogP4.78
Rot. Bonds8

About 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid

3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid (PubChem CID 162442603) has the molecular formula C18H17F5N2O4S2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid
PubChem CID162442603
Molecular FormulaC18H17F5N2O4S2
Molecular Weight484.47 g/mol
Exact Mass484.05
IUPAC Name3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(C2CC2)nc1NCc1cc(C(F)(F)C(F)(F)F)sc1C(=O)O
InChIInChI=1S/C18H17F5N2O4S2/c1-2-31(28,29)12-6-5-11(9-3-4-9)25-15(12)24-8-10-7-13(30-14(10)16(26)27)17(19,20)18(21,22)23/h5-7,9H,2-4,8H2,1H3,(H,24,25)(H,26,27)
InChIKeyVPFBQJLFENASKH-UHFFFAOYSA-N
XLogP4.78
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid (CID 162442603) is 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid is CCS(=O)(=O)c1ccc(C2CC2)nc1NCc1cc(C(F)(F)C(F)(F)F)sc1C(=O)O.
What is the InChIKey of 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid?
The InChIKey is VPFBQJLFENASKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2O4S2/c1-2-31(28,29)12-6-5-11(9-3-4-9)25-15(12)24-8-10-7-13(30-14(10)16(26)27)17(19,20)18(21,22)23/h5-7,9H,2-4,8H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid?
3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid has a molecular weight of 484.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)amino]methyl]-5-(1,1,2,2,2-pentafluoroethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 162442603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).