6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid

C24H24FN3O3S — CID 143917747

IUPAC6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid
SMILESC[C@@H](F)CN(Sc1cccnc1)c1cc2c(cc1OCc1ccc(C(=O)O)cn1)CCC2
InChIInChI=1S/C24H24FN3O3S/c1-16(25)14-28(32-21-6-3-9-26-13-21)22-10-17-4-2-5-18(17)11-23(22)31-15-20-8-7-19(12-27-20)24(29)30/h3,6-13,16H,2,4-5,14-15H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyADKHVNCJWOYFHC-MRXNPFEDSA-N
MW453.54 g/mol
LogP5.11
Rot. Bonds9

About 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid

6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid (PubChem CID 143917747) has the molecular formula C24H24FN3O3S and a molecular weight of 453.54 g/mol. Its IUPAC name is 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid
PubChem CID143917747
Molecular FormulaC24H24FN3O3S
Molecular Weight453.54 g/mol
Exact Mass453.15
IUPAC Name6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid
SMILESC[C@@H](F)CN(Sc1cccnc1)c1cc2c(cc1OCc1ccc(C(=O)O)cn1)CCC2
InChIInChI=1S/C24H24FN3O3S/c1-16(25)14-28(32-21-6-3-9-26-13-21)22-10-17-4-2-5-18(17)11-23(22)31-15-20-8-7-19(12-27-20)24(29)30/h3,6-13,16H,2,4-5,14-15H2,1H3,(H,29,30)/t16-/m1/s1
InChIKeyADKHVNCJWOYFHC-MRXNPFEDSA-N
XLogP5.11
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid (CID 143917747) is 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid is C[C@@H](F)CN(Sc1cccnc1)c1cc2c(cc1OCc1ccc(C(=O)O)cn1)CCC2.
What is the InChIKey of 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid?
The InChIKey is ADKHVNCJWOYFHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H24FN3O3S/c1-16(25)14-28(32-21-6-3-9-26-13-21)22-10-17-4-2-5-18(17)11-23(22)31-15-20-8-7-19(12-27-20)24(29)30/h3,6-13,16H,2,4-5,14-15H2,1H3,(H,29,30)/t16-/m1/s1.
What are the key properties of 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid?
6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid has a molecular weight of 453.54 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[[(2R)-2-fluoropropyl]-pyridin-3-ylsulfanylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 143917747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).