N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide

C22H29N5O — CID 10667434

IUPACN-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCNCc1cccc(-n2cccn2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N5O/c28-21(22-12-16-9-17(13-22)11-18(10-16)14-22)24-7-6-23-15-19-3-1-4-20(26-19)27-8-2-5-25-27/h1-5,8,16-18,23H,6-7,9-15H2,(H,24,28)
InChIKeyQPVNRIKBOANOCT-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.69
Rot. Bonds7

About N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide

N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide (PubChem CID 10667434) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide
PubChem CID10667434
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC NameN-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide
SMILESO=C(NCCNCc1cccc(-n2cccn2)n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29N5O/c28-21(22-12-16-9-17(13-22)11-18(10-16)14-22)24-7-6-23-15-19-3-1-4-20(26-19)27-8-2-5-25-27/h1-5,8,16-18,23H,6-7,9-15H2,(H,24,28)
InChIKeyQPVNRIKBOANOCT-UHFFFAOYSA-N
XLogP2.69
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide (CID 10667434) is N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide is O=C(NCCNCc1cccc(-n2cccn2)n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide?
The InChIKey is QPVNRIKBOANOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c28-21(22-12-16-9-17(13-22)11-18(10-16)14-22)24-7-6-23-15-19-3-1-4-20(26-19)27-8-2-5-25-27/h1-5,8,16-18,23H,6-7,9-15H2,(H,24,28).
What are the key properties of N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide?
N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-pyrazol-1-yl-2-pyridinyl)methylamino]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 10667434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).