9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate

C25H19FN2O3 — CID 170460830

IUPAC9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ncc1F
InChIInChI=1S/C25H19FN2O3/c26-24-14-28-18(13-17(24)15-29)7-5-6-12-27-25(30)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,13-15,23H,6,12,16H2,(H,27,30)
InChIKeyHHXAYFHHFGSMPN-UHFFFAOYSA-N
MW414.44 g/mol
LogP4.31
Rot. Bonds5

About 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170460830) has the molecular formula C25H19FN2O3 and a molecular weight of 414.44 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate
PubChem CID170460830
Molecular FormulaC25H19FN2O3
Molecular Weight414.44 g/mol
Exact Mass414.14
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate
SMILESO=Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ncc1F
InChIInChI=1S/C25H19FN2O3/c26-24-14-28-18(13-17(24)15-29)7-5-6-12-27-25(30)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,13-15,23H,6,12,16H2,(H,27,30)
InChIKeyHHXAYFHHFGSMPN-UHFFFAOYSA-N
XLogP4.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-(5-bromo-2-pyridinyl)but-3-ynyl]carbamate
CID 170461785
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-fluoro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460473
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
CID 170460629
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
methyl 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-4-carboxylate
CID 170461188
9H-fluoren-9-ylmethyl N-[4-(2,5-difluorophenyl)but-3-ynyl]carbamate
CID 170460297
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460324
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(6-hydrazinyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460536

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate (CID 170460830) is 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate is O=Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)ncc1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is HHXAYFHHFGSMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN2O3/c26-24-14-28-18(13-17(24)15-29)7-5-6-12-27-25(30)31-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-4,8-11,13-15,23H,6,12,16H2,(H,27,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 414.44 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(5-fluoro-4-formyl-2-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).