N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide

C22H25IN6O2 — CID 175144770

IUPACN-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(C(=O)c2ccc(Nc3nccn4c(I)cnc34)cc2C)CC1
InChIInChI=1S/C22H25IN6O2/c1-3-24-21(30)15-6-9-28(10-7-15)22(31)17-5-4-16(12-14(17)2)27-19-20-26-13-18(23)29(20)11-8-25-19/h4-5,8,11-13,15H,3,6-7,9-10H2,1-2H3,(H,24,30)(H,25,27)
InChIKeyJUYLYYPJRZHNDS-UHFFFAOYSA-N
MW532.39 g/mol
LogP3.37
Rot. Bonds5

About N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide

N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide (PubChem CID 175144770) has the molecular formula C22H25IN6O2 and a molecular weight of 532.39 g/mol. Its IUPAC name is N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide
PubChem CID175144770
Molecular FormulaC22H25IN6O2
Molecular Weight532.39 g/mol
Exact Mass532.11
IUPAC NameN-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide
SMILESCCNC(=O)C1CCN(C(=O)c2ccc(Nc3nccn4c(I)cnc34)cc2C)CC1
InChIInChI=1S/C22H25IN6O2/c1-3-24-21(30)15-6-9-28(10-7-15)22(31)17-5-4-16(12-14(17)2)27-19-20-26-13-18(23)29(20)11-8-25-19/h4-5,8,11-13,15H,3,6-7,9-10H2,1-2H3,(H,24,30)(H,25,27)
InChIKeyJUYLYYPJRZHNDS-UHFFFAOYSA-N
XLogP3.37
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide?
The IUPAC name of N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide (CID 175144770) is N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide?
The canonical SMILES for N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide is CCNC(=O)C1CCN(C(=O)c2ccc(Nc3nccn4c(I)cnc34)cc2C)CC1.
What is the InChIKey of N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide?
The InChIKey is JUYLYYPJRZHNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25IN6O2/c1-3-24-21(30)15-6-9-28(10-7-15)22(31)17-5-4-16(12-14(17)2)27-19-20-26-13-18(23)29(20)11-8-25-19/h4-5,8,11-13,15H,3,6-7,9-10H2,1-2H3,(H,24,30)(H,25,27).
What are the key properties of N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide?
N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide has a molecular weight of 532.39 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[4-[(3-iodoimidazo[1,2-a]pyrazin-8-yl)amino]-2-methylbenzoyl]piperidine-4-carboxamide is sourced from PubChem (CID 175144770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).