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

C26H28ClN7O3 — CID 162380733

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

3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162380733) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• PubChem CID: 162380733
• Molecular Formula: C26H28ClN7O3
• Molecular Weight: 522.01 g/mol
• Exact Mass: 521.19
• IUPAC Name: 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
• SMILES: C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1[C@@H](C)O
• InChI: InChI=1S/C26H28ClN7O3/c1-4-23(36)32-12-17(10-21(32)14(2)35)34-26(29-3)24(25(28)37)19(31-34)8-5-15-9-20-22(11-18(15)27)33(13-30-20)16-6-7-16/h4,9,11,13-14,16-17,21,29,35H,1,6-7,10,12H2,2-3H3,(H2,28,37)/t14-,17+,21-/m1/s1
• InChIKey: GWOKPXQZGQJVIR-DAESXHAQSA-N
• XLogP: 2.47
• TPSA: 131.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.01
LogP ≤ 5	2.47
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 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?

The IUPAC name of 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162380733) is 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

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

The canonical SMILES for 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3Cl)c(C(N)=O)c2NC)C[C@@H]1[C@@H](C)O.

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

The InChIKey is GWOKPXQZGQJVIR-DAESXHAQSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-4-23(36)32-12-17(10-21(32)14(2)35)34-26(29-3)24(25(28)37)19(31-34)8-5-15-9-20-22(11-18(15)27)33(13-30-20)16-6-7-16/h4,9,11,13-14,16-17,21,29,35H,1,6-7,10,12H2,2-3H3,(H2,28,37)/t14-,17+,21-/m1/s1.

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

3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(6-chloro-1-cyclopropylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162380733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).