1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide

C26H32ClN7O4 — CID 11203541

IUPAC1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3c(C(=O)NCCO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C26H32ClN7O4/c1-16(2)33-11-8-18(9-12-33)30-26(38)24-32-23-19(25(37)28-10-13-35)4-3-5-20(23)34(24)15-22(36)31-21-7-6-17(27)14-29-21/h3-7,14,16,18,35H,8-13,15H2,1-2H3,(H,28,37)(H,30,38)(H,29,31,36)
InChIKeyMZECMDJXCPUWRH-UHFFFAOYSA-N
MW542.04 g/mol
LogP2.05
Rot. Bonds9

About 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide (PubChem CID 11203541) has the molecular formula C26H32ClN7O4 and a molecular weight of 542.04 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide.

Molecular Properties

Compound Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
PubChem CID11203541
Molecular FormulaC26H32ClN7O4
Molecular Weight542.04 g/mol
Exact Mass541.22
IUPAC Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3c(C(=O)NCCO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C26H32ClN7O4/c1-16(2)33-11-8-18(9-12-33)30-26(38)24-32-23-19(25(37)28-10-13-35)4-3-5-20(23)34(24)15-22(36)31-21-7-6-17(27)14-29-21/h3-7,14,16,18,35H,8-13,15H2,1-2H3,(H,28,37)(H,30,38)(H,29,31,36)
InChIKeyMZECMDJXCPUWRH-UHFFFAOYSA-N
XLogP2.05
TPSA141.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.04
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide?
The IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide (CID 11203541) is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide.
What is the SMILES notation for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide?
The canonical SMILES for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide is CC(C)N1CCC(NC(=O)c2nc3c(C(=O)NCCO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide?
The InChIKey is MZECMDJXCPUWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O4/c1-16(2)33-11-8-18(9-12-33)30-26(38)24-32-23-19(25(37)28-10-13-35)4-3-5-20(23)34(24)15-22(36)31-21-7-6-17(27)14-29-21/h3-7,14,16,18,35H,8-13,15H2,1-2H3,(H,28,37)(H,30,38)(H,29,31,36).
What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide?
1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide has a molecular weight of 542.04 g/mol, XLogP of 2.05, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide is sourced from PubChem (CID 11203541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).