2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C19H21FN4O5S — CID 68671305

IUPAC2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)O)C(F)C2)ncn1
InChIInChI=1S/C19H21FN4O5S/c1-30(27,28)14-2-3-15-12(8-14)4-6-23(15)17-10-18(22-11-21-17)29-13-5-7-24(19(25)26)16(20)9-13/h2-3,8,10-11,13,16H,4-7,9H2,1H3,(H,25,26)
InChIKeyHZDHTJWYFWMZOM-UHFFFAOYSA-N
MW436.47 g/mol
LogP2.39
Rot. Bonds4

About 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 68671305) has the molecular formula C19H21FN4O5S and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID68671305
Molecular FormulaC19H21FN4O5S
Molecular Weight436.47 g/mol
Exact Mass436.12
IUPAC Name2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)O)C(F)C2)ncn1
InChIInChI=1S/C19H21FN4O5S/c1-30(27,28)14-2-3-15-12(8-14)4-6-23(15)17-10-18(22-11-21-17)29-13-5-7-24(19(25)26)16(20)9-13/h2-3,8,10-11,13,16H,4-7,9H2,1H3,(H,25,26)
InChIKeyHZDHTJWYFWMZOM-UHFFFAOYSA-N
XLogP2.39
TPSA112.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 68671305) is 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is CS(=O)(=O)c1ccc2c(c1)CCN2c1cc(OC2CCN(C(=O)O)C(F)C2)ncn1.
What is the InChIKey of 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is HZDHTJWYFWMZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O5S/c1-30(27,28)14-2-3-15-12(8-14)4-6-23(15)17-10-18(22-11-21-17)29-13-5-7-24(19(25)26)16(20)9-13/h2-3,8,10-11,13,16H,4-7,9H2,1H3,(H,25,26).
What are the key properties of 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68671305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).