3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

C25H28FN7O3 — CID 162381241

IUPAC3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(nc(C)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C25H28FN7O3/c1-6-20(34)32-12-16(11-17(32)13-36-5)33-25(28-3)21(24(27)35)18(30-33)9-7-15-8-10-19-23(22(15)26)29-14(2)31(19)4/h6,8,10,16-17,28H,1,11-13H2,2-5H3,(H2,27,35)/t16-,17+/m0/s1
InChIKeyIBRYCRYBSOGTPU-DLBZAZTESA-N
MW493.54 g/mol
LogP1.73
Rot. Bonds6

About 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide

3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (PubChem CID 162381241) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
PubChem CID162381241
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
SMILESC=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(nc(C)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C25H28FN7O3/c1-6-20(34)32-12-16(11-17(32)13-36-5)33-25(28-3)21(24(27)35)18(30-33)9-7-15-8-10-19-23(22(15)26)29-14(2)31(19)4/h6,8,10,16-17,28H,1,11-13H2,2-5H3,(H2,27,35)/t16-,17+/m0/s1
InChIKeyIBRYCRYBSOGTPU-DLBZAZTESA-N
XLogP1.73
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide (CID 162381241) is 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(nc(C)n4C)c3F)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
The InChIKey is IBRYCRYBSOGTPU-DLBZAZTESA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-6-20(34)32-12-16(11-17(32)13-36-5)33-25(28-3)21(24(27)35)18(30-33)9-7-15-8-10-19-23(22(15)26)29-14(2)31(19)4/h6,8,10,16-17,28H,1,11-13H2,2-5H3,(H2,27,35)/t16-,17+/m0/s1.
What are the key properties of 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide?
3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide has a molecular weight of 493.54 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-1,2-dimethylbenzimidazol-5-yl)ethynyl]-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).