3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid

C26H22N2O4 — CID 170461180

IUPAC3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H22N2O4/c1-17-14-18(24(25(29)30)28-15-17)8-6-7-13-27-26(31)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H,27,31)(H,29,30)
InChIKeyZAQHJMCABMDJSF-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.37
Rot. Bonds5

About 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid

3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid (PubChem CID 170461180) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
PubChem CID170461180
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C26H22N2O4/c1-17-14-18(24(25(29)30)28-15-17)8-6-7-13-27-26(31)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H,27,31)(H,29,30)
InChIKeyZAQHJMCABMDJSF-UHFFFAOYSA-N
XLogP4.37
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170461347
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-aminophenyl)but-3-ynyl]carbamate
CID 170460214
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460397
4-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-3-hydroxybenzoic acid
CID 170461087
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
9H-fluoren-9-ylmethyl N-[4-(4-methyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461204
9H-fluoren-9-ylmethyl N-[4-(5-amino-1-methylpyrazol-4-yl)but-3-ynyl]carbamate
CID 170460239
2-chloro-5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]pyridine-3-carboxylic acid
CID 170461150
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268
9H-fluoren-9-ylmethyl N-[4-(5-amino-1H-pyrazol-4-yl)but-3-ynyl]carbamate
CID 170460139

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid (CID 170461180) is 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid is Cc1cnc(C(=O)O)c(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid?
The InChIKey is ZAQHJMCABMDJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17-14-18(24(25(29)30)28-15-17)8-6-7-13-27-26(31)32-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-5,9-12,14-15,23H,7,13,16H2,1H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid?
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 170461180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).