1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide

C27H32ClN7O4 — CID 67011876

About 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide (PubChem CID 67011876) has the molecular formula C27H32ClN7O4 and a molecular weight of 554.05 g/mol. Its IUPAC name is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
• PubChem CID: 67011876
• Molecular Formula: C27H32ClN7O4
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.22
• IUPAC Name: 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide
• SMILES: CC(C)N1CCC(NC(=O)c2nc3cc(C(=O)N4CC(O)C4)ccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
• InChI: InChI=1S/C27H32ClN7O4/c1-16(2)33-9-7-19(8-10-33)30-26(38)25-31-21-11-17(27(39)34-13-20(36)14-34)3-5-22(21)35(25)15-24(37)32-23-6-4-18(28)12-29-23/h3-6,11-12,16,19-20,36H,7-10,13-15H2,1-2H3,(H,30,38)(H,29,32,37)
• InChIKey: VSHRTIRKQLBMTN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 132.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?

The IUPAC name of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide (CID 67011876) is 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide.

What is the SMILES notation for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?

The canonical SMILES for 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide is CC(C)N1CCC(NC(=O)c2nc3cc(C(=O)N4CC(O)C4)ccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1.

What is the InChIKey of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?

The InChIKey is VSHRTIRKQLBMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O4/c1-16(2)33-9-7-19(8-10-33)30-26(38)25-31-21-11-17(27(39)34-13-20(36)14-34)3-5-22(21)35(25)15-24(37)32-23-6-4-18(28)12-29-23/h3-6,11-12,16,19-20,36H,7-10,13-15H2,1-2H3,(H,30,38)(H,29,32,37).

What are the key properties of 1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide?

1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide has a molecular weight of 554.05 g/mol, XLogP of 2.14, 7 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]-5-(3-hydroxyazetidine-1-carbonyl)-N-(1-propan-2-ylpiperidin-4-yl)benzimidazole-2-carboxamide is sourced from PubChem (CID 67011876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).