methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate

C26H21ClN2O4 — CID 170461389

IUPACmethyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl
InChIInChI=1S/C26H21ClN2O4/c1-32-25(30)22-14-17(15-29-24(22)27)8-6-7-13-28-26(31)33-16-23-20-11-4-2-9-18(20)19-10-3-5-12-21(19)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H,28,31)
InChIKeyCYWLBQPBYSJXSH-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.80
Rot. Bonds5

About methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate

methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate (PubChem CID 170461389) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
PubChem CID170461389
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Namemethyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl
InChIInChI=1S/C26H21ClN2O4/c1-32-25(30)22-14-17(15-29-24(22)27)8-6-7-13-28-26(31)33-16-23-20-11-4-2-9-18(20)19-10-3-5-12-21(19)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H,28,31)
InChIKeyCYWLBQPBYSJXSH-UHFFFAOYSA-N
XLogP4.80
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
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-chloro-5-cyano-3-pyridinyl)but-3-ynyl]carbamate
CID 170460691
9H-fluoren-9-ylmethyl N-[4-(2-chloropyrimidin-5-yl)but-3-ynyl]carbamate
CID 170460165
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-hydroxybenzoate
CID 170461338
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-fluorobenzoate
CID 170461280
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-2-carboxylate
CID 170461193
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-(dimethylamino)pyrimidin-5-yl]but-3-ynyl]carbamate
CID 170460862
9H-fluoren-9-ylmethyl N-[4-(6-acetyl-3-pyridinyl)but-3-ynyl]carbamate
CID 170460841
methyl 4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-1H-pyrrole-2-carboxylate
CID 170460817

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate (CID 170461389) is methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate is COC(=O)c1cc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)cnc1Cl.
What is the InChIKey of methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
The InChIKey is CYWLBQPBYSJXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-32-25(30)22-14-17(15-29-24(22)27)8-6-7-13-28-26(31)33-16-23-20-11-4-2-9-18(20)19-10-3-5-12-21(19)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H,28,31).
What are the key properties of methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate?
methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylate is sourced from PubChem (CID 170461389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).