azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone

C21H27ClN6O — CID 42591908

IUPACazocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESO=C(c1nc2ccc(Cl)cn2c1CNCCn1cccn1)N1CCCCCCC1
InChIInChI=1S/C21H27ClN6O/c22-17-7-8-19-25-20(21(29)26-11-4-2-1-3-5-12-26)18(28(19)16-17)15-23-10-14-27-13-6-9-24-27/h6-9,13,16,23H,1-5,10-12,14-15H2
InChIKeyWEQRBEDFYMDPHX-UHFFFAOYSA-N
MW414.94 g/mol
LogP3.38
Rot. Bonds6

About azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone

azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone (PubChem CID 42591908) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone.

Molecular Properties

Compound Nameazocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
PubChem CID42591908
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Nameazocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone
SMILESO=C(c1nc2ccc(Cl)cn2c1CNCCn1cccn1)N1CCCCCCC1
InChIInChI=1S/C21H27ClN6O/c22-17-7-8-19-25-20(21(29)26-11-4-2-1-3-5-12-26)18(28(19)16-17)15-23-10-14-27-13-6-9-24-27/h6-9,13,16,23H,1-5,10-12,14-15H2
InChIKeyWEQRBEDFYMDPHX-UHFFFAOYSA-N
XLogP3.38
TPSA67.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.94
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The IUPAC name of azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone (CID 42591908) is azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone.
What is the SMILES notation for azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The canonical SMILES for azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone is O=C(c1nc2ccc(Cl)cn2c1CNCCn1cccn1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
The InChIKey is WEQRBEDFYMDPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c22-17-7-8-19-25-20(21(29)26-11-4-2-1-3-5-12-26)18(28(19)16-17)15-23-10-14-27-13-6-9-24-27/h6-9,13,16,23H,1-5,10-12,14-15H2.
What are the key properties of azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone?
azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone has a molecular weight of 414.94 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-[6-chloro-3-[(2-pyrazol-1-ylethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methanone is sourced from PubChem (CID 42591908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).