3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C26H28ClN7O3 — CID 167081927

IUPAC3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(nc(C)n4CC)c3Cl)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C26H28ClN7O3/c1-6-21(35)33-13-17(12-18(33)14-37-5)34-26(29-4)22(25(28)36)19(31-34)10-8-16-9-11-20-24(23(16)27)30-15(3)32(20)7-2/h6,9,11,14,17,29H,1,7,12-13H2,2-5H3,(H2,28,36)/b18-14+/t17-/m0/s1
InChIKeyRCZZDTOZKYJCFJ-AATZCTEQSA-N
MW522.01 g/mol
LogP3.20
Rot. Bonds6

About 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167081927) has the molecular formula C26H28ClN7O3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID167081927
Molecular FormulaC26H28ClN7O3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(nc(C)n4CC)c3Cl)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C26H28ClN7O3/c1-6-21(35)33-13-17(12-18(33)14-37-5)34-26(29-4)22(25(28)36)19(31-34)10-8-16-9-11-20-24(23(16)27)30-15(3)32(20)7-2/h6,9,11,14,17,29H,1,7,12-13H2,2-5H3,(H2,28,36)/b18-14+/t17-/m0/s1
InChIKeyRCZZDTOZKYJCFJ-AATZCTEQSA-N
XLogP3.20
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.01
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167081927) is 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(nc(C)n4CC)c3Cl)c(C(N)=O)c2NC)C/C1=C\OC.
What is the InChIKey of 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is RCZZDTOZKYJCFJ-AATZCTEQSA-N. The full InChI is InChI=1S/C26H28ClN7O3/c1-6-21(35)33-13-17(12-18(33)14-37-5)34-26(29-4)22(25(28)36)19(31-34)10-8-16-9-11-20-24(23(16)27)30-15(3)32(20)7-2/h6,9,11,14,17,29H,1,7,12-13H2,2-5H3,(H2,28,36)/b18-14+/t17-/m0/s1.
What are the key properties of 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 522.01 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-1-ethyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 167081927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).