4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C20H25ClN4O4 — CID 138703422

IUPAC4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC12CC(Nc3cc(Cl)ncc3C(=O)NC3CCC(C(=O)O)CC3)(C1)C2
InChIInChI=1S/C20H25ClN4O4/c1-11(26)24-19-8-20(9-19,10-19)25-15-6-16(21)22-7-14(15)17(27)23-13-4-2-12(3-5-13)18(28)29/h6-7,12-13H,2-5,8-10H2,1H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
InChIKeyNKBYQJTWKZHKLI-UHFFFAOYSA-N
MW420.90 g/mol
LogP2.33
Rot. Bonds6

About 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 138703422) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID138703422
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC12CC(Nc3cc(Cl)ncc3C(=O)NC3CCC(C(=O)O)CC3)(C1)C2
InChIInChI=1S/C20H25ClN4O4/c1-11(26)24-19-8-20(9-19,10-19)25-15-6-16(21)22-7-14(15)17(27)23-13-4-2-12(3-5-13)18(28)29/h6-7,12-13H,2-5,8-10H2,1H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29)
InChIKeyNKBYQJTWKZHKLI-UHFFFAOYSA-N
XLogP2.33
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 138703422) is 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CC(=O)NC12CC(Nc3cc(Cl)ncc3C(=O)NC3CCC(C(=O)O)CC3)(C1)C2.
What is the InChIKey of 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is NKBYQJTWKZHKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4/c1-11(26)24-19-8-20(9-19,10-19)25-15-6-16(21)22-7-14(15)17(27)23-13-4-2-12(3-5-13)18(28)29/h6-7,12-13H,2-5,8-10H2,1H3,(H,22,25)(H,23,27)(H,24,26)(H,28,29).
What are the key properties of 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 420.90 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3-acetamido-1-bicyclo[1.1.1]pentanyl)amino]-6-chloropyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138703422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).