9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

C24H22F2N2O4 — CID 171886389

IUPAC9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(F)nc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22F2N2O4/c25-21-10-9-18(23(26)28-21)22(30)20(29)11-12-27-24(31)32-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19-20,22,29-30H,11-13H2,(H,27,31)
InChIKeyAGCHPUKINZOZKQ-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.68
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171886389) has the molecular formula C24H22F2N2O4 and a molecular weight of 440.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171886389
Molecular FormulaC24H22F2N2O4
Molecular Weight440.45 g/mol
Exact Mass440.15
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate
SMILESO=C(NCCC(O)C(O)c1ccc(F)nc1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22F2N2O4/c25-21-10-9-18(23(26)28-21)22(30)20(29)11-12-27-24(31)32-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19-20,22,29-30H,11-13H2,(H,27,31)
InChIKeyAGCHPUKINZOZKQ-UHFFFAOYSA-N
XLogP3.68
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886050
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2,4,5-trifluorophenyl)butyl]carbamate
CID 171886450
9H-fluoren-9-ylmethyl N-[4-(3-chloro-2,4-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886453
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-2-fluorobenzoic acid
CID 171886901
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(2-methylthiophen-3-yl)butyl]carbamate
CID 171886024
9H-fluoren-9-ylmethyl N-[4-(2,3-diamino-5-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886600
2-[4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-3-fluorophenyl]acetic acid
CID 171887173
9H-fluoren-9-ylmethyl N-[4-(2-formylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886250
9H-fluoren-9-ylmethyl N-[4-(2-amino-4-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886334
9H-fluoren-9-ylmethyl N-[4-(4-amino-2,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171886687
9H-fluoren-9-ylmethyl N-[4-(3-amino-6-chloropyridazin-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171886431
2-amino-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxybutyl]-4-fluorobenzoic acid
CID 171887298

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate (CID 171886389) is 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is O=C(NCCC(O)C(O)c1ccc(F)nc1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is AGCHPUKINZOZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O4/c25-21-10-9-18(23(26)28-21)22(30)20(29)11-12-27-24(31)32-13-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-10,19-20,22,29-30H,11-13H2,(H,27,31).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 440.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(2,6-difluoro-3-pyridinyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171886389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).