9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate

C25H18ClN3O2 — CID 170460691

IUPAC9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
SMILESN#Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl
InChIInChI=1S/C25H18ClN3O2/c26-24-18(14-27)13-17(15-29-24)7-5-6-12-28-25(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,28,30)
InChIKeyPDKCRJHAJZMBFS-UHFFFAOYSA-N
MW427.89 g/mol
LogP4.89
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170460691) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170460691
Molecular FormulaC25H18ClN3O2
Molecular Weight427.89 g/mol
Exact Mass427.11
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
SMILESN#Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl
InChIInChI=1S/C25H18ClN3O2/c26-24-18(14-27)13-17(15-29-24)7-5-6-12-28-25(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,28,30)
InChIKeyPDKCRJHAJZMBFS-UHFFFAOYSA-N
XLogP4.89
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-fluoro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460473
2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
CID 170461389
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-[4-(2-fluoropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460166
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(2-chloro-4-cyanophenyl)but-3-ynyl]carbamate
CID 170460746
9H-fluoren-9-ylmethyl N-[4-(3-cyanophenyl)but-3-ynyl]carbamate
CID 170460450
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(2-amino-5-cyanophenyl)but-3-ynyl]carbamate
CID 170460700
9H-fluoren-9-ylmethyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
CID 170460862
9H-fluoren-9-ylmethyl N-[4-(3-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170460395

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate (CID 170460691) is 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate is N#Cc1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is PDKCRJHAJZMBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c26-24-18(14-27)13-17(15-29-24)7-5-6-12-28-25(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,28,30).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 427.89 g/mol, XLogP of 4.89, 4 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-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170460691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).