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

C27H34ClN7O4 — CID 11330377

IUPAC1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3c(C(=O)N(C)CCO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H34ClN7O4/c1-17(2)34-11-9-19(10-12-34)30-26(38)25-32-24-20(27(39)33(3)13-14-36)5-4-6-21(24)35(25)16-23(37)31-22-8-7-18(28)15-29-22/h4-8,15,17,19,36H,9-14,16H2,1-3H3,(H,30,38)(H,29,31,37)
InChIKeyLOTDRDBPZILAKM-UHFFFAOYSA-N
MW556.07 g/mol
LogP2.39
Rot. Bonds9

About 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-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)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide (PubChem CID 11330377) has the molecular formula C27H34ClN7O4 and a molecular weight of 556.07 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-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)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
PubChem CID11330377
Molecular FormulaC27H34ClN7O4
Molecular Weight556.07 g/mol
Exact Mass555.24
IUPAC Name1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide
SMILESCC(C)N1CCC(NC(=O)c2nc3c(C(=O)N(C)CCO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIInChI=1S/C27H34ClN7O4/c1-17(2)34-11-9-19(10-12-34)30-26(38)25-32-24-20(27(39)33(3)13-14-36)5-4-6-21(24)35(25)16-23(37)31-22-8-7-18(28)15-29-22/h4-8,15,17,19,36H,9-14,16H2,1-3H3,(H,30,38)(H,29,31,37)
InChIKeyLOTDRDBPZILAKM-UHFFFAOYSA-N
XLogP2.39
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.07
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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)-4-N-methyl-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)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide (CID 11330377) is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-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)-4-N-methyl-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)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide is CC(C)N1CCC(NC(=O)c2nc3c(C(=O)N(C)CCO)cccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1.
What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide?
The InChIKey is LOTDRDBPZILAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN7O4/c1-17(2)34-11-9-19(10-12-34)30-26(38)25-32-24-20(27(39)33(3)13-14-36)5-4-6-21(24)35(25)16-23(37)31-22-8-7-18(28)15-29-22/h4-8,15,17,19,36H,9-14,16H2,1-3H3,(H,30,38)(H,29,31,37).
What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-4-N-(2-hydroxyethyl)-4-N-methyl-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)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide has a molecular weight of 556.07 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 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)-4-N-methyl-2-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2,4-dicarboxamide is sourced from PubChem (CID 11330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).