2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide

C32H36Cl2N8O — CID 59772523

IUPAC2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C(=O)Nc2ccccn2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H36Cl2N8O/c1-2-25-21-41(31-27(34)19-23(20-38-31)30-36-13-14-37-30)17-18-42(25)26-10-15-40(16-11-26)29(22-6-8-24(33)9-7-22)32(43)39-28-5-3-4-12-35-28/h3-9,12-14,19-20,25-26,29H,2,10-11,15-18,21H2,1H3,(H,36,37)(H,35,39,43)/t25-,29?/m0/s1
InChIKeyLJCVHUYEBXKOFE-GMMLNUAGSA-N
MW619.60 g/mol
LogP5.92
Rot. Bonds8

About 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide

2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide (PubChem CID 59772523) has the molecular formula C32H36Cl2N8O and a molecular weight of 619.60 g/mol. Its IUPAC name is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide
PubChem CID59772523
Molecular FormulaC32H36Cl2N8O
Molecular Weight619.60 g/mol
Exact Mass618.24
IUPAC Name2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide
SMILESCC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C(=O)Nc2ccccn2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C32H36Cl2N8O/c1-2-25-21-41(31-27(34)19-23(20-38-31)30-36-13-14-37-30)17-18-42(25)26-10-15-40(16-11-26)29(22-6-8-24(33)9-7-22)32(43)39-28-5-3-4-12-35-28/h3-9,12-14,19-20,25-26,29H,2,10-11,15-18,21H2,1H3,(H,36,37)(H,35,39,43)/t25-,29?/m0/s1
InChIKeyLJCVHUYEBXKOFE-GMMLNUAGSA-N
XLogP5.92
TPSA93.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.60
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide?
The IUPAC name of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide (CID 59772523) is 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide.
What is the SMILES notation for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide?
The canonical SMILES for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide is CC[C@H]1CN(c2ncc(-c3ncc[nH]3)cc2Cl)CCN1C1CCN(C(C(=O)Nc2ccccn2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide?
The InChIKey is LJCVHUYEBXKOFE-GMMLNUAGSA-N. The full InChI is InChI=1S/C32H36Cl2N8O/c1-2-25-21-41(31-27(34)19-23(20-38-31)30-36-13-14-37-30)17-18-42(25)26-10-15-40(16-11-26)29(22-6-8-24(33)9-7-22)32(43)39-28-5-3-4-12-35-28/h3-9,12-14,19-20,25-26,29H,2,10-11,15-18,21H2,1H3,(H,36,37)(H,35,39,43)/t25-,29?/m0/s1.
What are the key properties of 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide?
2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide has a molecular weight of 619.60 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-4-[3-chloro-5-(1H-imidazol-2-yl)-2-pyridinyl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-2-(4-chlorophenyl)-N-pyridin-2-ylacetamide is sourced from PubChem (CID 59772523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).