9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate

C24H20ClN3O2 — CID 170461820

IUPAC9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
SMILESNc1ccnc(Cl)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20ClN3O2/c25-23-20(22(26)12-14-27-23)11-5-6-13-28-24(29)30-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-4,7-10,12,14,21H,6,13,15H2,(H2,26,27)(H,28,29)
InChIKeyHCPSFYCWLWUMGB-UHFFFAOYSA-N
MW417.90 g/mol
LogP4.60
Rot. Bonds4

About 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate

9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate (PubChem CID 170461820) has the molecular formula C24H20ClN3O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
PubChem CID170461820
Molecular FormulaC24H20ClN3O2
Molecular Weight417.90 g/mol
Exact Mass417.12
IUPAC Name9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate
SMILESNc1ccnc(Cl)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H20ClN3O2/c25-23-20(22(26)12-14-27-23)11-5-6-13-28-24(29)30-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-4,7-10,12,14,21H,6,13,15H2,(H2,26,27)(H,28,29)
InChIKeyHCPSFYCWLWUMGB-UHFFFAOYSA-N
XLogP4.60
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 54.60
H-Bond Donors ≤ 52
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-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(2-aminophenyl)but-3-ynyl]carbamate
CID 170460214
9H-fluoren-9-ylmethyl N-[4-(6-chloropyridazin-3-yl)but-3-ynyl]carbamate
CID 170461778
9H-fluoren-9-ylmethyl N-[4-(2-chloro-6-formylphenyl)but-3-ynyl]carbamate
CID 170460629
9H-fluoren-9-ylmethyl N-[4-(3-amino-2-hydroxyphenyl)but-3-ynyl]carbamate
CID 170460521
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-chloro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460375
9H-fluoren-9-ylmethyl N-[4-(3,5-dichlorophenyl)but-3-ynyl]carbamate
CID 170460302
9H-fluoren-9-ylmethyl N-[4-(3-cyano-2-pyridinyl)but-3-ynyl]carbamate
CID 170460395
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-fluoro-3-pyridinyl)but-3-ynyl]carbamate
CID 170460473
9H-fluoren-9-ylmethyl N-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460240
9H-fluoren-9-ylmethyl N-[4-(6-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
CID 170460691

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate (CID 170461820) is 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate is Nc1ccnc(Cl)c1C#CCCNC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate?
The InChIKey is HCPSFYCWLWUMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O2/c25-23-20(22(26)12-14-27-23)11-5-6-13-28-24(29)30-15-21-18-9-3-1-7-16(18)17-8-2-4-10-19(17)21/h1-4,7-10,12,14,21H,6,13,15H2,(H2,26,27)(H,28,29).
What are the key properties of 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate?
9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate has a molecular weight of 417.90 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[4-(4-amino-2-chloro-3-pyridinyl)but-3-ynyl]carbamate is sourced from PubChem (CID 170461820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).