ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid

C25H28N6O5 — CID 159137782

IUPACethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid
SMILESCCOC(=O)N1CCC(Nc2cccnc2NC(=O)c2ccccn2)CC1.O=C(O)c1ccccn1
InChIInChI=1S/C19H23N5O3.C6H5NO2/c1-2-27-19(26)24-12-8-14(9-13-24)22-15-7-5-11-21-17(15)23-18(25)16-6-3-4-10-20-16;8-6(9)5-3-1-2-4-7-5/h3-7,10-11,14,22H,2,8-9,12-13H2,1H3,(H,21,23,25);1-4H,(H,8,9)
InChIKeyKHSGQWNSIPABCU-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.54
Rot. Bonds6

About ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid

ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid (PubChem CID 159137782) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid
PubChem CID159137782
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Nameethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid
SMILESCCOC(=O)N1CCC(Nc2cccnc2NC(=O)c2ccccn2)CC1.O=C(O)c1ccccn1
InChIInChI=1S/C19H23N5O3.C6H5NO2/c1-2-27-19(26)24-12-8-14(9-13-24)22-15-7-5-11-21-17(15)23-18(25)16-6-3-4-10-20-16;8-6(9)5-3-1-2-4-7-5/h3-7,10-11,14,22H,2,8-9,12-13H2,1H3,(H,21,23,25);1-4H,(H,8,9)
InChIKeyKHSGQWNSIPABCU-UHFFFAOYSA-N
XLogP3.54
TPSA146.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid?
The IUPAC name of ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid (CID 159137782) is ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid.
What is the SMILES notation for ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid?
The canonical SMILES for ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid is CCOC(=O)N1CCC(Nc2cccnc2NC(=O)c2ccccn2)CC1.O=C(O)c1ccccn1.
What is the InChIKey of ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid?
The InChIKey is KHSGQWNSIPABCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3.C6H5NO2/c1-2-27-19(26)24-12-8-14(9-13-24)22-15-7-5-11-21-17(15)23-18(25)16-6-3-4-10-20-16;8-6(9)5-3-1-2-4-7-5/h3-7,10-11,14,22H,2,8-9,12-13H2,1H3,(H,21,23,25);1-4H,(H,8,9).
What are the key properties of ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid?
ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid has a molecular weight of 492.54 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(pyridine-2-carbonylamino)-3-pyridinyl]amino]piperidine-1-carboxylate;pyridine-2-carboxylic acid is sourced from PubChem (CID 159137782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).