5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

C26H28ClN7O3 — CID 164780197

About 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide

5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 164780197) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• PubChem CID: 164780197
• Molecular Formula: C26H28ClN7O3
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.19
• IUPAC Name: 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C[C@@H]1C(C)O
• InChI: InChI=1S/C26H28ClN7O3/c1-4-23(36)32-12-17(10-21(32)13(2)35)34-25(28)24(26(29)37)19(31-34)8-5-15-9-20-22(11-18(15)27)33(14(3)30-20)16-6-7-16/h4,9,11,13,16-17,21,35H,1,6-7,10,12,28H2,2-3H3,(H2,29,37)/t13?,17-,21+/m0/s1
• InChIKey: LVOILFBOYQALDI-PTPQSVRFSA-N
• XLogP: 2.32
• TPSA: 145.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The IUPAC name of 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide (CID 164780197) is 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The canonical SMILES for 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4nc(C)n(C5CC5)c4cc3Cl)c(C(N)=O)c2N)C[C@@H]1C(C)O.

What is the InChIKey of 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

The InChIKey is LVOILFBOYQALDI-PTPQSVRFSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-4-23(36)32-12-17(10-21(32)13(2)35)34-25(28)24(26(29)37)19(31-34)8-5-15-9-20-22(11-18(15)27)33(14(3)30-20)16-6-7-16/h4,9,11,13,16-17,21,35H,1,6-7,10,12,28H2,2-3H3,(H2,29,37)/t13?,17-,21+/m0/s1.

What are the key properties of 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide?

5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-(6-chloro-1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(1-hydroxyethyl)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 164780197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).