4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

C23H28ClN5O4 — CID 87280276

IUPAC4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)C1CCC(Nc2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1
InChIInChI=1S/C23H28ClN5O4/c1-33-22(30)15-2-4-17(5-3-15)26-18-13-19(27-20(24)14-18)16-6-7-25-21(12-16)28-8-10-29(11-9-28)23(31)32/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,26,27)(H,31,32)
InChIKeyGNTMIONXJXSNGB-UHFFFAOYSA-N
MW473.96 g/mol
LogP3.74
Rot. Bonds5

About 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid

4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (PubChem CID 87280276) has the molecular formula C23H28ClN5O4 and a molecular weight of 473.96 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
PubChem CID87280276
Molecular FormulaC23H28ClN5O4
Molecular Weight473.96 g/mol
Exact Mass473.18
IUPAC Name4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
SMILESCOC(=O)C1CCC(Nc2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1
InChIInChI=1S/C23H28ClN5O4/c1-33-22(30)15-2-4-17(5-3-15)26-18-13-19(27-20(24)14-18)16-6-7-25-21(12-16)28-8-10-29(11-9-28)23(31)32/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,26,27)(H,31,32)
InChIKeyGNTMIONXJXSNGB-UHFFFAOYSA-N
XLogP3.74
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[6-chloro-4-(4-methoxycarbonylpiperidin-1-yl)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 87280225
4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(phenylcarbamoylamino)-2-pyridinyl]piperazine-1-carboxylic acid
CID 67083639
methyl 4-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylate
CID 91827802
4-[4-[4-[(4-methoxycarbonylbenzoyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836671
4-[6-[2-(cyclohexylamino)-4-pyridinyl]-4-(hydrazinecarbonyl)-2-pyridinyl]piperazine-1-carboxylic acid
CID 67083794
2,4-dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
CID 159163194
methyl 1-(2,6-dichloro-4-pyridinyl)piperidine-4-carboxylate
CID 87174001
methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
4-[4-[4-(aminomethyl)-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid
CID 66836546
tert-butyl 4-[4-[4-[(1-acetylpiperidine-4-carbonyl)amino]-6-(pyrazin-2-ylamino)-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylate
CID 67128236
4-[4-[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]oxy-2-pyridinyl]piperazine-1-carboxylic acid
CID 122423610
3-[2-(azepan-1-yl)-4-pyridinyl]-N-cyclohexyl-1,2,4-oxadiazole-5-carboxamide
CID 53175294

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid (CID 87280276) is 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is COC(=O)C1CCC(Nc2cc(Cl)nc(-c3ccnc(N4CCN(C(=O)O)CC4)c3)c2)CC1.
What is the InChIKey of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
The InChIKey is GNTMIONXJXSNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O4/c1-33-22(30)15-2-4-17(5-3-15)26-18-13-19(27-20(24)14-18)16-6-7-25-21(12-16)28-8-10-29(11-9-28)23(31)32/h6-7,12-15,17H,2-5,8-11H2,1H3,(H,26,27)(H,31,32).
What are the key properties of 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid?
4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid has a molecular weight of 473.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-4-[(4-methoxycarbonylcyclohexyl)amino]-2-pyridinyl]-2-pyridinyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87280276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).