[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

C20H20ClN5O3 — CID 18288407

IUPAC[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H20ClN5O3/c1-13(19(27)25-16-3-2-8-23-18(16)21)29-20(28)15-6-9-26(10-7-15)17-5-4-14(11-22)12-24-17/h2-5,8,12-13,15H,6-7,9-10H2,1H3,(H,25,27)
InChIKeyYYFNZNNXJFFCOM-UHFFFAOYSA-N
MW413.87 g/mol
LogP2.79
Rot. Bonds5

About [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate

[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (PubChem CID 18288407) has the molecular formula C20H20ClN5O3 and a molecular weight of 413.87 g/mol. Its IUPAC name is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
PubChem CID18288407
Molecular FormulaC20H20ClN5O3
Molecular Weight413.87 g/mol
Exact Mass413.13
IUPAC Name[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate
SMILESCC(OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)Nc1cccnc1Cl
InChIInChI=1S/C20H20ClN5O3/c1-13(19(27)25-16-3-2-8-23-18(16)21)29-20(28)15-6-9-26(10-7-15)17-5-4-14(11-22)12-24-17/h2-5,8,12-13,15H,6-7,9-10H2,1H3,(H,25,27)
InChIKeyYYFNZNNXJFFCOM-UHFFFAOYSA-N
XLogP2.79
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The IUPAC name of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate (CID 18288407) is [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The canonical SMILES for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is CC(OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)Nc1cccnc1Cl.
What is the InChIKey of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
The InChIKey is YYFNZNNXJFFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3/c1-13(19(27)25-16-3-2-8-23-18(16)21)29-20(28)15-6-9-26(10-7-15)17-5-4-14(11-22)12-24-17/h2-5,8,12-13,15H,6-7,9-10H2,1H3,(H,25,27).
What are the key properties of [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate?
[1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate has a molecular weight of 413.87 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-3-pyridinyl)amino]-1-oxopropan-2-yl] 1-(5-cyano-2-pyridinyl)piperidine-4-carboxylate is sourced from PubChem (CID 18288407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).