5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine

C26H34ClFN4O3 — CID 142255564

IUPAC5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine
SMILESC/C=N/CC.CC.CC1=CC(NC(=O)NCc2ncc(C(=O)O)cc2Cl)c2cccc(F)c2CC1
InChIInChI=1S/C20H19ClFN3O3.C4H9N.C2H6/c1-11-5-6-13-14(3-2-4-16(13)22)17(7-11)25-20(28)24-10-18-15(21)8-12(9-23-18)19(26)27;1-3-5-4-2;1-2/h2-4,7-9,17H,5-6,10H2,1H3,(H,26,27)(H2,24,25,28);3H,4H2,1-2H3;1-2H3/b;5-3+;
InChIKeyXZTDQPXLKXHEOO-PTDWBMLLSA-N
MW505.03 g/mol
LogP6.13
Rot. Bonds5

About 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine

5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine (PubChem CID 142255564) has the molecular formula C26H34ClFN4O3 and a molecular weight of 505.03 g/mol. Its IUPAC name is 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine.

Molecular Properties

Compound Name5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine
PubChem CID142255564
Molecular FormulaC26H34ClFN4O3
Molecular Weight505.03 g/mol
Exact Mass504.23
IUPAC Name5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine
SMILESC/C=N/CC.CC.CC1=CC(NC(=O)NCc2ncc(C(=O)O)cc2Cl)c2cccc(F)c2CC1
InChIInChI=1S/C20H19ClFN3O3.C4H9N.C2H6/c1-11-5-6-13-14(3-2-4-16(13)22)17(7-11)25-20(28)24-10-18-15(21)8-12(9-23-18)19(26)27;1-3-5-4-2;1-2/h2-4,7-9,17H,5-6,10H2,1H3,(H,26,27)(H2,24,25,28);3H,4H2,1-2H3;1-2H3/b;5-3+;
InChIKeyXZTDQPXLKXHEOO-PTDWBMLLSA-N
XLogP6.13
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.03
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine?
The IUPAC name of 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine (CID 142255564) is 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine.
What is the SMILES notation for 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine?
The canonical SMILES for 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine is C/C=N/CC.CC.CC1=CC(NC(=O)NCc2ncc(C(=O)O)cc2Cl)c2cccc(F)c2CC1.
What is the InChIKey of 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine?
The InChIKey is XZTDQPXLKXHEOO-PTDWBMLLSA-N. The full InChI is InChI=1S/C20H19ClFN3O3.C4H9N.C2H6/c1-11-5-6-13-14(3-2-4-16(13)22)17(7-11)25-20(28)24-10-18-15(21)8-12(9-23-18)19(26)27;1-3-5-4-2;1-2/h2-4,7-9,17H,5-6,10H2,1H3,(H,26,27)(H2,24,25,28);3H,4H2,1-2H3;1-2H3/b;5-3+;.
What are the key properties of 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine?
5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine has a molecular weight of 505.03 g/mol, XLogP of 6.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[[(1-fluoro-7-methyl-8,9-dihydro-5H-benzo[7]annulen-5-yl)carbamoylamino]methyl]pyridine-3-carboxylic acid;ethane;N-ethylethanimine is sourced from PubChem (CID 142255564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).