2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid

C22H20ClFN6O3 — CID 53094461

IUPAC2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C22H20ClFN6O3/c23-18-6-7-19(28-27-18)29-8-3-9-30(11-10-29)20-16(22(32)33)12-14(13-25-20)26-21(31)15-4-1-2-5-17(15)24/h1-2,4-7,12-13H,3,8-11H2,(H,26,31)(H,32,33)
InChIKeyTUYHIDFSFNIATC-UHFFFAOYSA-N
MW470.89 g/mol
LogP3.33
Rot. Bonds5

About 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid

2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53094461) has the molecular formula C22H20ClFN6O3 and a molecular weight of 470.89 g/mol. Its IUPAC name is 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53094461
Molecular FormulaC22H20ClFN6O3
Molecular Weight470.89 g/mol
Exact Mass470.13
IUPAC Name2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1cnc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)O)c1)c1ccccc1F
InChIInChI=1S/C22H20ClFN6O3/c23-18-6-7-19(28-27-18)29-8-3-9-30(11-10-29)20-16(22(32)33)12-14(13-25-20)26-21(31)15-4-1-2-5-17(15)24/h1-2,4-7,12-13H,3,8-11H2,(H,26,31)(H,32,33)
InChIKeyTUYHIDFSFNIATC-UHFFFAOYSA-N
XLogP3.33
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.89
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

5-[(2-fluorobenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 83290164
5-[(2-fluorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 53094385
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053831
5-[(2-fluorobenzoyl)amino]-2-(4-pyridin-2-ylpiperazin-1-yl)benzoic acid
CID 46363069
N-[6-(4-benzoyl-1,4-diazepan-1-yl)-3-pyridinyl]-2-fluorobenzamide
CID 46053170
2-fluoro-N-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)phenyl]benzamide
CID 7593284
2-fluoro-N-[6-[4-(2-fluorophenyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 113014414
2-(4-ethylpiperazin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 46363303
2-fluoro-N-[6-[4-(2-hydroxypropyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 42857888
2-fluoro-N-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]benzamide
CID 113040220
N-benzyl-5-[(2-fluorobenzoyl)amino]-N-methyl-2-piperazin-1-ylpyridine-3-carboxamide
CID 53010611
2-fluoro-N-[3-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]phenyl]benzamide
CID 7422407

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid (CID 53094461) is 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid is O=C(Nc1cnc(N2CCCN(c3ccc(Cl)nn3)CC2)c(C(=O)O)c1)c1ccccc1F.
What is the InChIKey of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is TUYHIDFSFNIATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O3/c23-18-6-7-19(28-27-18)29-8-3-9-30(11-10-29)20-16(22(32)33)12-14(13-25-20)26-21(31)15-4-1-2-5-17(15)24/h1-2,4-7,12-13H,3,8-11H2,(H,26,31)(H,32,33).
What are the key properties of 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid?
2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 470.89 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyridazin-3-yl)-1,4-diazepan-1-yl]-5-[(2-fluorobenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53094461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).