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

C27H29N7O3 — CID 167081981

IUPAC3-[2-(1-cyclopropyl-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(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C27H29N7O3/c1-5-24(35)32-14-19(13-20(32)15-37-4)34-27(29-3)25(26(28)36)21(31-34)10-6-17-7-11-23-22(12-17)30-16(2)33(23)18-8-9-18/h5,7,11-12,15,18-19,29H,1,8-9,13-14H2,2-4H3,(H2,28,36)/b20-15+/t19-/m0/s1
InChIKeyZDOZNFLRQJBIOI-AZGFIHASSA-N
MW499.58 g/mol
LogP2.86
Rot. Bonds6

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

3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 167081981) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[2-(1-cyclopropyl-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-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID167081981
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name3-[2-(1-cyclopropyl-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(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C/C1=C\OC
InChIInChI=1S/C27H29N7O3/c1-5-24(35)32-14-19(13-20(32)15-37-4)34-27(29-3)25(26(28)36)21(31-34)10-6-17-7-11-23-22(12-17)30-16(2)33(23)18-8-9-18/h5,7,11-12,15,18-19,29H,1,8-9,13-14H2,2-4H3,(H2,28,36)/b20-15+/t19-/m0/s1
InChIKeyZDOZNFLRQJBIOI-AZGFIHASSA-N
XLogP2.86
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.86
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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Related Compounds

3-[2-(2-cyclopropyl-1-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081938
3-[2-(1-ethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081917
3-[2-(1-ethylindazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081967
3-[2-[6-chloro-1-(difluoromethyl)-2-methylbenzimidazol-5-yl]ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081946
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
3-[2-(1,3-benzothiazol-2-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167082003
3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162381160
3-[2-(3-ethyl-4-fluorobenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167081984
3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(5R)-5-[(1S)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167082007
3-bromo-5-(methylamino)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazole-4-carboxamide;3-[2-(1,2-dimethylbenzimidazol-5-yl)ethynyl]-5-(methylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide;5-ethynyl-1,2-dimethylbenzimidazole;sulfane
CID 164998190
3-[2-(1-cyclopropyl-6-fluoro-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-[(1R)-1-hydroxyethyl]-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide;sulfane
CID 165043804
1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)-3-[2-[1-methyl-2-(trifluoromethyl)benzimidazol-5-yl]ethynyl]pyrazole-4-carboxamide
CID 162380620

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyclopropyl-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-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 167081981) is 3-[2-(1-cyclopropyl-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-(1-cyclopropyl-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-(1-cyclopropyl-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(c3)nc(C)n4C3CC3)c(C(N)=O)c2NC)C/C1=C\OC.
What is the InChIKey of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is ZDOZNFLRQJBIOI-AZGFIHASSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-5-24(35)32-14-19(13-20(32)15-37-4)34-27(29-3)25(26(28)36)21(31-34)10-6-17-7-11-23-22(12-17)30-16(2)33(23)18-8-9-18/h5,7,11-12,15,18-19,29H,1,8-9,13-14H2,2-4H3,(H2,28,36)/b20-15+/t19-/m0/s1.
What are the key properties of 3-[2-(1-cyclopropyl-2-methylbenzimidazol-5-yl)ethynyl]-1-[(3S,5E)-5-(methoxymethylidene)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(1-cyclopropyl-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 499.58 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyclopropyl-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 167081981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).